Mechlorethamine

カタログ番号: B1211372

CAS番号: 51-75-2

分子量: 156.05 g/mol

InChIキー: HAWPXGHAZFHHAD-UHFFFAOYSA-N

注意: 研究専用です。人間または獣医用ではありません。

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概要

1. 説明

6. 類似化合物との比較

2. 準備方法

7. 特性

3. 化学反応の分析

8. Retrosynthesis analysis

4. 科学的研究の応用

9. 免責事項

5. 作用機序

説明

メクロレタミンは、当初はマスタードガス研究から派生したもので、その後、ホジキン病、リンパ肉腫、および特定の種類の白血病など、さまざまな癌の治療の礎となっています。メクロレタミンは、DNA複製を阻害し、細胞死を引き起こす能力で知られています。

準備方法

合成経路と反応条件： メクロレタミンは、エチレンイミンと塩酸を反応させて合成され、その後、メチルアミンが添加されます。反応条件は通常、以下を含みます。

温度： 分解を防ぐため、約0〜5℃で制御されます。

溶媒： 通常、水性媒体中で行われます。

精製： 生成物は、蒸留または再結晶によって精製されます.

工業的生産方法： 工業現場では、メクロレタミンは、純度と安全性を確保するために厳格な制御が加えられた大規模反応器で生産されます。プロセスには以下が含まれます。

バッチ処理： 反応条件を制御するため。

安全対策： 毒性があるため、生産施設には高度な換気および封じ込めシステムが装備されています.

化学反応の分析

反応の種類： メクロレタミンは、以下を含むいくつかの種類の化学反応を起こします。

アルキル化： DNAと共有結合を形成し、架橋と鎖の切断につながります。

加水分解： 水性環境では、メクロレタミンは加水分解して、活性度の低い化合物になります.

一般的な試薬と条件：

アルキル化反応： 通常、DNAやその他の求核試薬の存在下で行われます。

加水分解： 水または水溶液中で容易に発生します。

生成される主な生成物：

DNA付加体： DNAとのアルキル化反応の主な生成物。

加水分解された誘導体： 加水分解反応の結果生じます.

4. 科学研究への応用

メクロレタミンは、科学研究において幅広い用途があります。

化学： アルキル化反応とDNA相互作用を研究するためのモデル化合物として使用されます。

生物学： DNA修復機構と突然変異に関する研究で使用されます。

医学： さまざまな癌を治療するための化学療法レジメンにおける重要な成分。

工業： 他の医薬品化合物の合成に使用されています

科学的研究の応用

Mechlorethamine has a wide range of applications in scientific research:

Chemistry: Used as a model compound for studying alkylation reactions and DNA interactions.

Biology: Employed in research on DNA repair mechanisms and mutagenesis.

Medicine: A key component in chemotherapy regimens for treating various cancers.

Industry: Utilized in the synthesis of other pharmaceutical compounds

作用機序

メクロレタミンは、DNA塩基をアルキル化するカルボニウムイオンの生成を通じて効果を発揮します。これにより、鎖間および鎖内架橋が形成され、誤ったコーディング、鎖の切断、そして最終的に細胞死につながります。主な分子標的は、DNA中のグアニン塩基のN7窒素原子です .

類似の化合物：

シクロホスファミド： 化学療法に使用される別のアルキル化剤。

クロラムブシル： 類似の作用機序を持つ関連化合物。

メルファラン： 多発性骨髄腫と卵巣癌の治療に使用されます.

比較：

効力： メクロレタミンは非常に強力で、他のアルキル化剤と比較して急速に作用します。

毒性： 毒性プロファイルが高いため、注意深い取り扱いと投与が必要です。

機構： これらの化合物はすべてDNAをアルキル化しますが、メクロレタミンの急速な作用と高い反応性により、それは独特なものになっています.

メクロレタミンは、化学療法分野における重要な化合物であり、その可能性と応用を完全に解明するための研究が継続的に行われています。

類似化合物との比較

Cyclophosphamide: Another alkylating agent used in chemotherapy.

Chlorambucil: A related compound with similar mechanisms of action.

Melphalan: Used in the treatment of multiple myeloma and ovarian cancer.

Comparison:

Potency: Mechlorethamine is highly potent and acts rapidly compared to some other alkylating agents.

Toxicity: It has a higher toxicity profile, necessitating careful handling and administration.

Mechanism: While all these compounds alkylate DNA, this compound’s rapid action and high reactivity make it unique.

This compound remains a critical compound in the field of chemotherapy, with ongoing research exploring its full potential and applications.

特性

IUPAC Name	2-chloro-N-(2-chloroethyl)-N-methylethanamine	Source
Source	PubChem
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Description	Data deposited in or computed by PubChem

InChI	InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

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

Canonical SMILES	CN(CCCl)CCCl	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

Molecular Formula	C5H11Cl2N	Source
Record name	MECHLORETHAMINE
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Related CAS	126-85-2 (N-oxide), 302-70-5 (N-oxide, hydrochloride), 55-86-7 (hydrochloride)	Source
Record name	Mechlorethamine
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DSSTOX Substance ID	DTXSID2020975	Source
Record name	Nitrogen mustard
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Molecular Weight	156.05 g/mol	Source
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Physical Description	Mobile liquid; faint odor of herring. Used as a drug for the treatment of cancer. Formerly used as a gas warfare agent., Colorless to pale yellow, oily liquid with a faint soapy odor or fruity odor at high concentrations; [ATSDR-MMG], Solid	Source
Record name	MECHLORETHAMINE
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Record name	Mechlorethamine
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Boiling Point	189 °F at 18 mmHg (EPA, 1998), 87°C at 1.80E+01 mm Hg, 87 °C @ 18 mm Hg	Source
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Record name	MECHLORETHAMINE
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Solubility	Very soluble, Very slightly soluble in water; miscible with dimethyl formamide, carbon disulfide, carbon tetrachloride, many organic solvents and oils, 3.34e+01 g/L	Source
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Record name	MECHLORETHAMINE
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Record name	Mechlorethamine
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Density	1.118 at 77 °F (EPA, 1998) - Denser than water; will sink, 1.118 @ 25 °C/4 °C	Source
Record name	MECHLORETHAMINE
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Record name	MECHLORETHAMINE
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Vapor Density	5.9 (Air=1)	Source
Record name	MECHLORETHAMINE
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Vapor Pressure	0.42 [mmHg], 0.17 mm Hg @ 25 °C	Source
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Record name	MECHLORETHAMINE
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Mechanism of Action	Alkylating agents work by three different mechanisms: 1) attachment of alkyl groups to DNA bases, resulting in the DNA being fragmented by repair enzymes in their attempts to replace the alkylated bases, preventing DNA synthesis and RNA transcription from the affected DNA, 2) DNA damage via the formation of cross-links (bonds between atoms in the DNA) which prevents DNA from being separated for synthesis or transcription, and 3) the induction of mispairing of the nucleotides leading to mutations. Mechlorethamine is cell cycle phase-nonspecific., Mechlorethamine, as an alkylating agent, interferes with DNA replication and transcription of RNA, and ultimately results in the disruption of nucleic acid function., The alkylating agent, nitrogen mustard (HN2), is thought to cause apoptosis through production of free oxygen radicals. To explore the mechanism of HN2-induced apoptosis, we utilized ebselen, a selenoorganic compound with potent antioxidant activity. We examined whether ebselen would inhibit apoptosis in BALB/c mouse spleen lymphocytes and human MOLT-4 leukemia cells treated with HN2 (2.5 microM) in vitro. Non-toxic concentrations (<50 microM) of ebselen were found to prevent HN2-induced apoptosis of murine lymphocytes in a dose-dependent manner, as measured by cell viability, hypodiploid DNA formation, and phosphatidylserine externalization. However, ebselen was ineffective at preventing spontaneous apoptosis in these cells, pointing to the selectivity of its action. Furthermore, pretreatment with ebselen at 1-10 microM for 72 hr protected MOLT-4 cells from HN2-induced apoptosis and maintained cell viability and proliferation as monitored by the above-mentioned parameters. This was accompanied by the preservation of mitochondrial transmembrane potential and elevated glutathione levels and by a blockage of caspase-3 and -9 activation. In vivo, ebselen also had a marked protective effect against spleen weight loss associated with lymphocyte apoptosis in mice treated by HN2. Therefore, ebselen provides an efficient protection against HN2-induced cell death in normal and tumoral lymphocytes and might prove useful as an antidote against alkylating agents., Nitrogen mustard (bis(2-chloroethyl) methylamine, HN2) inhibited the binding of upstream factors Sp1 and AP2 to their consensus sequences. At concentrations where 50% of the consensus sequence DNA contained at least one lesion, HN2 inhibited formation of the Sp1 complex by 37% (40 microM HN2) and the AP2 complex by 40% (50 microM HN2). The binding of the TATA binding protein (TBP) to the TATA element was also inhibited by HN2, whereas sulphur mustard and the monofunctional sulphur mustard 2-chloroethyl ethyl sulphide (CEES) resulted in a disproportional extent of inhibition with respect to the level of alkylation. The level of alkylation of the TBP oligonucleotide varied significantly at 100 microM drug, with 80, 42 and 15% of HN2, sulphur mustard and CEES, respectively. However, this level of alkylation inhibited formation of the TBP-DNA complex by 70, 70 and 45%, respectively. This differential sensitivity of transcription factors to mustard-induced DNA damage therefore appears to reside dominantly in the stereochemical differences between the specific mustard lesions., The ability of the antioxidant N-acetylcysteine to prevent apoptosis induced in lymphocytes by nitrogen mustard (HN2) was investigated. HN2 caused a concentration-dependent induction of apoptosis on C3H murine spleen cells, as identified by two criteria: morphological features revealed by microscopical observations and DNA fragmentation visualized by the characteristic "ladder" pattern observed upon agarose gel electrophoresis, as well as by hypodiploid DNA-containing cells revealed by the flow cytometric analysis of propidium iodide labelled cells. The antioxidant N-acetylcysteine (NAC) was found to markedly reduce the occurrence of HN2-induced apoptosis in these cells. This protective effect will still obtained when NAC was added 30 min after HN2. In contrast, the pretreatment of spleen cells with this antioxidant did not provide any significant protection. We also showed that lymphocytes protected by NAC are still able to respond to a mitogenic stimulation. To gain some insight into the mechanisms underlying the cytoprotective action of NAC against HN2, we tested whether or not poly(ADP-ribose) polymerase (PARP, EC 2.4.2.30), a nuclear enzyme that participates in the triggering of apoptosis induced by alkylating agents, is involved. We report that 6(5H)-phenanthridinone, a potent PARP inhibitor, did not affect the ability of NAC to prevent HN2-induced apoptosis under our experimental conditions. Thus, the exact mechanism by which NAC protects lymphocytes from HN2 cytotoxicity has yet to be determined.	Source
Record name	Mechlorethamine
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Color/Form	Mobile liquid, Dark liquid, Liquid, colorless/pale yellow when fresh
CAS No.	51-75-2	Source
Record name	MECHLORETHAMINE
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Record name	mechlorethamine
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Record name	MECHLORETHAMINE
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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	Mechlorethamine
Source	Human Metabolome Database (HMDB)
URL	http://www.hmdb.ca/metabolites/HMDB0015025
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	-76 °F (EPA, 1998), -60 °C, 108 - 111 °C	Source
Record name	MECHLORETHAMINE
Source	CAMEO Chemicals
URL	https://cameochemicals.noaa.gov/chemical/5046
Description	CAMEO Chemicals is a chemical database designed for people who are involved in hazardous material incident response and planning. CAMEO Chemicals contains a library with thousands of datasheets containing response-related information and recommendations for hazardous materials that are commonly transported, used, or stored in the United States. CAMEO Chemicals was developed by the National Oceanic and Atmospheric Administration's Office of Response and Restoration in partnership with the Environmental Protection Agency's Office of Emergency Management.
Explanation	CAMEO Chemicals and all other CAMEO products are available at no charge to those organizations and individuals (recipients) responsible for the safe handling of chemicals. However, some of the chemical data itself is subject to the copyright restrictions of the companies or organizations that provided the data.

Record name	Mechlorethamine
Source	DrugBank
URL	https://www.drugbank.ca/drugs/DB00888
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	MECHLORETHAMINE
Source	Hazardous Substances Data Bank (HSDB)
URL	https://pubchem.ncbi.nlm.nih.gov/source/hsdb/5083
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	Mechlorethamine
Source	Human Metabolome Database (HMDB)
URL	http://www.hmdb.ca/metabolites/HMDB0015025
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.

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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Accurate Predictions: Utilizing the extensive PISTACHIO, BKMS_METABOLIC, PISTACHIO_RINGBREAKER, REAXYS, REAXYS_BIOCATALYSIS database, our tool offers high-accuracy predictions, reflecting the latest in chemical research and data.

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

Mechlorethamine

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Reactant of Route 6

Mechlorethamine

試験管内研究製品の免責事項と情報

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