Nitro Reduction Reaction: A compound is reduced under the action of a palladium on carbon-ammonium formate or palladium on carbon-formic acid system to obtain an intermediate compound.

Bromination Reaction: The intermediate compound undergoes bromination with N-bromosuccinimide.

Acylation Reaction: The brominated compound is acylated with an acylating agent.

Condensation Reaction: The acylated compound is condensed with 4-dimethylamino-2-butylene-1-ol.

Intramolecular Coupling Reaction: Catalytic cyclization forms the indole ring, and the protection group is removed in a basic system to yield this compound.

Industrial Production Methods: Industrial production of this compound often involves similar synthetic routes but optimized for large-scale production. This includes the use of phase transfer catalysts and specific reaction conditions to ensure high yield and purity .

化学反応の分析

Sumatriptan undergoes various chemical reactions, including:

Oxidation: this compound can be oxidized to form sulfoxides and sulfones.

Reduction: Reduction reactions can convert this compound to its corresponding amine derivatives.

Substitution: this compound can undergo nucleophilic substitution reactions, particularly at the sulfonamide group.

Common Reagents and Conditions: Reagents such as palladium on carbon, N-bromosuccinimide, and acylating agents are commonly used. .

科学的研究の応用

Sumatriptan has a wide range of scientific research applications:

Chemistry: Used as a model compound in the study of triptan synthesis and reaction mechanisms.

Biology: Investigated for its effects on serotonin receptors and its role in neurotransmission.

Medicine: Extensively used in clinical trials for migraine and cluster headache treatments. It is also studied for its potential use in other neurological disorders.

Industry: Employed in the pharmaceutical industry for the development of migraine medications and related therapeutic agents

類似化合物との比較

Sumatriptan is compared with other triptans such as:

Almotriptan
Eletriptan
Frovatriptan
Naratriptan
Rizatriptan
Zolmitriptan

Uniqueness: this compound was the first triptan to be developed and remains one of the most widely used due to its efficacy and safety profile. It has a relatively rapid onset of action and is available in multiple formulations, including oral tablets, nasal sprays, and subcutaneous injections .

This compound’s unique combination of efficacy, safety, and versatility in administration forms makes it a cornerstone in migraine treatment.

特性

IUPAC Name	1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

InChI	InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

InChI Key	KQKPFRSPSRPDEB-UHFFFAOYSA-N	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

Canonical SMILES	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

Molecular Formula	C14H21N3O2S	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

Related CAS	103628-48-4 (succinate)	Source
Record name	Sumatriptan [USP:INN:BAN]
Source	ChemIDplus
URL	https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0103628462
Description	ChemIDplus is a free, web search system that provides access to the structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases, including the TOXNET system.

DSSTOX Substance ID	DTXSID4023628	Source
Record name	Sumatriptan
Source	EPA DSSTox
URL	https://comptox.epa.gov/dashboard/DTXSID4023628
Description	DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology.

Molecular Weight	295.40 g/mol	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

Physical Description	Solid	Source
Record name	Sumatriptan
Source	Human Metabolome Database (HMDB)
URL	http://www.hmdb.ca/metabolites/HMDB0005037
Description	The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body.
Explanation	HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.

Solubility	40.3 [ug/mL] (The mean of the results at pH 7.4), 54mg/mL	Source
Record name	SID49679316
Source	Burnham Center for Chemical Genomics
URL	https://pubchem.ncbi.nlm.nih.gov/bioassay/1996#section=Data-Table
Description	Aqueous solubility in buffer at pH 7.4

Record name	Sumatriptan
Source	DrugBank
URL	https://www.drugbank.ca/drugs/DB00669
Description	The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information.
Explanation	Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)

Mechanism of Action	Sumatriptan is an agonist of 5-HT_1B and 5-HT_1D. This agonism leads to constriction of cranial blood vessels and inhibits the release of pro-inflammatory neuropeptides. Sumatriptan decreases carotid arterial blood flow, but increases blood flow velocity in the internal carotid artery and middle cerebral artery.[A179734 Agonism of the 5-HT_1B and 5-HT_1D receptors also inhibits sensory neurons, preventing the release of vasoactive peptides.[A179734 Sumatriptan does not cross the blood brain barrier., Sumatriptan and other currently available drugs that are effective for acute migraine, including dihydroergotamine and ergotamine, have binding affinity for serotonin type 1 (5-HT1) receptors, particularly the 5-HT1D (also called 5-HT1Dalpha) and 5-HT1B (also called 5-HT1Dbeta) subtypes located on trigeminal sensory neurons innervating dural blood vessels. The 5-HT1B and 5-HT1D receptors function as autoreceptors, activation of which leads to inhibition of firing of serotonin neurons and a reduction in the synthesis and release of serotonin. Upon binding to these 5-HT1 receptor subtypes, sumatriptan inhibits adenylate cyclase activity via regulatory G proteins, increases intracellular calcium, and affects other intracellular events that lead to vasoconstriction and inhibition of sensory nociceptive (trigeminal) nerve firing and vasoactive neuropeptide release. Sumatriptan has the highest affinity for the 5-HT1D receptor, the most common serotonin receptor subtype in the brain, and a 2- to 17-fold lower affinity for 5-HT1A receptors; agonist activity at 5-HT1A and other serotonin receptors may be responsible for some of the adverse effects noted with administration of serotonin or serotonergic antimigraine drugs (eg, ergotamine, dihydroergotamine). Sumatriptan has essentially no affinity for (based on standard radioligand binding assays) nor pharmacologic activity at other serotonin receptors (eg, 5-HT2, 5-HT3) or at receptors of the dopamine1, dopamine2, muscarinic, histamine, benzodiazepine, or alpha1-, alpha2-, or beta-adrenergic type., Sumatriptan is a selective agonist of vascular serotonin (5-hydroxytryptamine; 5-HT) type 1-like receptors, probably the 5-HT1D and 5-HT1B subtypes. The mechanisms involved in the pathogenesis of migraine and cluster headache are not clearly understood; consequently, the precise mechanism of action of sumatriptan in the management of these disorders has not been established. However, current data suggest that sumatriptan may ameliorate migraine and cluster headache through selective constriction of certain large cranial blood vessels and/or inhibition of neurogenic inflammatory processes in the CNS. While some features of migraine clearly reflect effects on cerebral blood vessels, neurogenic mechanisms involving activation of the trigeminovascular system also have been implicated; current evidence suggests that both mechanisms may be involved., The vascular 5-HT1 receptor subtype that sumatriptan activates is present on cranial arteries in both dog and primate, on the human basilar artery, and in the vasculature of human dura mater and mediates vasoconstriction. This action in humans correlates with the relief of migraine headache. In addition to causing vasoconstriction, experimental data from animal studies show that sumatriptan also activates 5-HT1 receptors on peripheral terminals of the trigeminal nerve innervating cranial blood vessels. Such an action may also contribute to the antimigrainous effect of sumatriptan in humans., Sumatriptan selectively reduces carotid arterial blood flow and/or constricts carotid arteriovenous anastomoses in anesthetized animals without appreciable effects on arterial blood pressure or total peripheral resistance. The drug produces contraction of vascular smooth muscle in vitro in saphenous veins in dogs and humans, but such contractions are weaker than those produced by serotonin or ergot alkaloids (eg, methysergide)., For more Mechanism of Action (Complete) data for Sumatriptan (9 total), please visit the HSDB record page.	Source
Record name	Sumatriptan
Source	DrugBank
URL	https://www.drugbank.ca/drugs/DB00669
Description	The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information.
Explanation	Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)

Record name	Sumatriptan
Source	Hazardous Substances Data Bank (HSDB)
URL	https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7742
Description	The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel.

Impurities	[3-[2-(dimethylamino)ethyl]]-2-[[3-[2-(dimethylamino)ethanyl]]-1H-indol-5-yl]]-N-methylmethane-sulphonamide, N-methyl[3-]-2-(methylamino)ethyl]-1H-indol-5-yl]methanesulphonamide, [3-[2-(dimethylamino)ethyl]-1-(hydroxymethyl)-1H-indol-5-yl]-N-methylmethanesulphonamide, N,N-dimethyl-2-[5-[(methylsulphamoyl)methyl]-1H-indol-3-yl]ethanamine N-oxide, For more Impurities (Complete) data for Sumatriptan (8 total), please visit the HSDB record page.	Source
Record name	Sumatriptan
Source	Hazardous Substances Data Bank (HSDB)
URL	https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7742
Description	The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel.

CAS No.	103628-46-2	Source
Record name	Sumatriptan
Source	CAS Common Chemistry
URL	https://commonchemistry.cas.org/detail?cas_rn=103628-46-2
Description	CAS Common Chemistry is an open community resource for accessing chemical information. Nearly 500,000 chemical substances from CAS REGISTRY cover areas of community interest, including common and frequently regulated chemicals, and those relevant to high school and undergraduate chemistry classes. This chemical information, curated by our expert scientists, is provided in alignment with our mission as a division of the American Chemical Society.
Explanation	The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.

Record name	Sumatriptan [USP:INN:BAN]
Source	ChemIDplus
URL	https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0103628462
Description	ChemIDplus is a free, web search system that provides access to the structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases, including the TOXNET system.

Record name	Sumatriptan
Source	DrugBank
URL	https://www.drugbank.ca/drugs/DB00669
Description	The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information.
Explanation	Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)

Record name	Sumatriptan
Source	EPA DSSTox
URL	https://comptox.epa.gov/dashboard/DTXSID4023628
Description	DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology.

Record name	1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl
Source	European Chemicals Agency (ECHA)
URL	https://echa.europa.eu/substance-information/-/substanceinfo/100.130.518
Description	The European Chemicals Agency (ECHA) is an agency of the European Union which is the driving force among regulatory authorities in implementing the EU's groundbreaking chemicals legislation for the benefit of human health and the environment as well as for innovation and competitiveness.
Explanation	Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.

Record name	SUMATRIPTAN
Source	FDA Global Substance Registration System (GSRS)
URL	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8R78F6L9VO
Description	The FDA Global Substance Registration System (GSRS) enables the efficient and accurate exchange of information on what substances are in regulated products. Instead of relying on names, which vary across regulatory domains, countries, and regions, the GSRS knowledge base makes it possible for substances to be defined by standardized, scientific descriptions.
Explanation	Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.

Record name	Sumatriptan
Source	Hazardous Substances Data Bank (HSDB)
URL	https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7742
Description	The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel.

Record name	Sumatriptan
Source	Human Metabolome Database (HMDB)
URL	http://www.hmdb.ca/metabolites/HMDB0005037
Description	The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body.
Explanation	HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.

Melting Point	169-170, 169-171 °C, 169 - 171 °C	Source
Record name	Sumatriptan
Source	DrugBank
URL	https://www.drugbank.ca/drugs/DB00669
Description	The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information.
Explanation	Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)

Record name	Sumatriptan
Source	Hazardous Substances Data Bank (HSDB)
URL	https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7742
Description	The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel.

Record name	Sumatriptan
Source	Human Metabolome Database (HMDB)
URL	http://www.hmdb.ca/metabolites/HMDB0005037
Description	The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body.
Explanation	HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.

Synthesis routes and methods I

Procedure details

To a stirred slurry of calcium turnings (243 mg, 6 mmol) in tetrahydrofuran (4 ml) at −40° C. was condensed liquid ammonia (4 ml). The blue bronze was stirred at −50 to −40° C. for a further 15 min, before a solution of 1-[1-benzyl-3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-diphenylmethyl-N-methylmethanesulfonamide (from step (e), 836 mg, 1.5 mmol) in tetrahydrofuran (2 ml) was added dropwise, maintaining the temperature below −40° C. The dark blue solution was stirred at −40° C. for a further 30 minutes, before saturated ammonium chloride solution (10 ml) was added dropwise and the grey solution warmed to ambient temperature. Water (10 ml) was then added and the white slurry stirred for 15 min, before being filtered in vacuo. The solid was then dissolved in 5N HCl (12 ml) and the resulting orange solution extracted with ethyl acetate (10 ml). The pH of the aqueous phase was then adjusted (pH=10) with 10N NaOH which resulted in precipitation. The solid was filtered and dried in vacuo at 50° C. overnight to yield the title compound (250 mg, 56%) as a white solid. m.p. 159-163° C.

Name

calcium

Quantity

243 mg

Type

reactant

Reaction Step One

Name

ammonia

Quantity

4 mL

Type

reactant

Reaction Step Two

[Compound]

Name

bronze

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Three

Name

1-[1-benzyl-3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-diphenylmethyl-N-methylmethanesulfonamide

Quantity

836 mg

Type

reactant

Reaction Step Three

Name

tetrahydrofuran

Quantity

2 mL

Type

solvent

Reaction Step Three

Name

ammonium chloride

Quantity

10 mL

Type

reactant

Reaction Step Four

Name

tetrahydrofuran

Quantity

4 mL

Type

solvent

Reaction Step Five

Name

Water

Quantity

10 mL

Type

solvent

Reaction Step Six

Name

title compound

Yield

56%

Details

Synthesis routes and methods II

Procedure details

Sumatriptan caprate and gamma-cyclodextrin was complexed by the kneading method. Sumatriptan caprate (1.325 g) and gamma-cyclodextrin (3.675 g) were blended together. Water (6 mL) was added and the mixture ground together in a mortar with a pestle to form a uniform paste. Grinding was continued for 30 minutes. The paste was then dried in a vacuum oven (40° C.; 0 bar) for 48 hours. The solid mass was broken up, passed through a 60 mesh screen and returned to the vacuum oven (40° C.; 0 bar) for 12 hours in order to ensure uniform drying of the complex. Analysis by HPLC for sumatriptan base content, and Karl Fischer for moisture content gave the following results: % sumatriptan base was 16.78% and the moisture content was 6.80%. The complex was characterised by DSC, FT-IR and XRD.

Name

Sumatriptan caprate

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

gamma-cyclodextrin

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Two

Name

Sumatriptan caprate

Quantity

1.325 g

Type

reactant

Reaction Step Three

Name

gamma-cyclodextrin

Quantity

3.675 g

Type

reactant

Reaction Step Four

Name

Water

Quantity

6 mL

Type

solvent

Reaction Step Five

Name

sumatriptan

Details

Synthesis routes and methods III

Procedure details

Sumatriptan caprate and hydroxypropyl-beta cyclodextrin (HPB) were complexed by the kneading method. Sumatriptan caprate (1.254 g) and HPB (3.748 g) were blended together. Water (4.5 mL) was added and the mixture ground together in a mortar with a pestle to form a uniform paste. Grinding was continued for 30 minutes. The paste was then dried in a vacuum oven (40° C.; 0 bar) for 48 hours. The solid mass was broken up, passed through a 60 mesh screen and returned to the vacuum oven (40° C.; 0 bar) for 12 hours in order to ensure uniform drying of the complex. Analysis by HPLC for sumatriptan base content, and Karl Fischer for moisture content gave the following results: % sumatriptan base was 16.40% and the moisture content was 3.45%. The complex was characterised by DSC, FT-IR and XRD.

Name

Sumatriptan caprate

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

hydroxypropyl-beta cyclodextrin

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Two

Name

Sumatriptan caprate

Quantity

1.254 g

Type

reactant

Reaction Step Three

Name

HPB

Quantity

3.748 g

Type

reactant

Reaction Step Four

Name

Water

Quantity

4.5 mL

Type

solvent

Reaction Step Five

Name

sumatriptan

Details

Synthesis routes and methods IV

Procedure details

Powder preparation and characterization: Sumatriptan-Na2FDKP powder was prepared as described in Example 9 above, except that the sumatriptan succinate was purchase from LGM Pharma (Boca Raton, Fla.) and L-leucine was added to study whether the aerodynamic performance of the resulting spray-dried powder formed would be improved. Three feed solutions were prepared at 4.5% total solids concentration for a 5 g scale. The feed solutions were prepared by adding FDKP disodium salt, sumatriptan succinate, and L-leucine (0-20 wt %) to de-ionized water with mixing. The solutions were titrated with dilute aqueous ammonia to pH 6.00. The resulting clear feed solutions were vacuum filtered through a 0.2 μm PES filter membrane and spray dried as described in Example 9, however, the drying gas flow was set at 25 kg/hr, the atomization flow was about 4 kg/hr and the atomization pressure was set at 4 bar. The sumatriptan succinate concentration (dry basis) in each solution was 56% to obtain a 40% sumatriptan target load. The powders were analyzed by HPLC, cascade impaction, Karl Fischer titration, scanning electron microscopy (SEM) and tap and bulk density. The results of these studies are shown in Table 9 and FIG. 22.

Name

sumatriptan succinate

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

L-leucine

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Two

[Compound]

Name

total solids

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Three

Name

disodium

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Four

Name

sumatriptan succinate

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Four

Name

L-leucine

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Four

Name

water

Quantity

0 (± 1) mol

Type

solvent

Reaction Step Four

Name

ammonia

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Five

[Compound]

Name

Sumatriptan-Na2FDKP

Name

sumatriptan

Yield

40%

Details

Retrosynthesis Analysis

AI-Powered Synthesis Planning: Our tool employs the Template_relevance Pistachio, Template_relevance Bkms_metabolic, Template_relevance Pistachio_ringbreaker, Template_relevance Reaxys, Template_relevance Reaxys_biocatalysis model, leveraging a vast database of chemical reactions to predict feasible synthetic routes.

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Strategy Settings

Precursor scoring	Relevance Heuristic
Min. plausibility	0.01
Model	Template_relevance
Template Set	Pistachio/Bkms_metabolic/Pistachio_ringbreaker/Reaxys/Reaxys_biocatalysis
Top-N result to add to graph	6

Feasible Synthetic Routes

Reactant of Route 1

Sumatriptan

Reactant of Route 2

Sumatriptan

Reactant of Route 3

Sumatriptan

Reactant of Route 4

Sumatriptan

Reactant of Route 5

Sumatriptan

Reactant of Route 6

Sumatriptan

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