地塞米松
货号:
B1670325
CAS 编号:
50-02-2
分子量:
392.5 g/mol
InChI 键:
UREBDLICKHMUKA-CXSFZGCWSA-N
注意:
仅供研究使用。不适用于人类或兽医用途。
描述
地塞米松是一种合成的糖皮质激素，具有强大的抗炎和免疫抑制特性。它广泛用于治疗各种炎症和自身免疫性疾病，以及某些癌症的管理。 地塞米松以其减轻炎症和抑制免疫反应的能力而闻名，使其成为众多医疗条件下宝贵的治疗剂 .
作用机制
地塞米松通过与糖皮质激素受体（一种核受体）结合发挥作用。结合后，地塞米松-受体复合物转移到细胞核，在那里调节参与炎症和免疫反应的特定基因的表达。这导致促炎细胞因子的抑制和白细胞迁移到炎症部位的抑制。 此外，地塞米松影响各种代谢途径，包括葡萄糖代谢和蛋白质分解代谢 .
类似化合物：
泼尼松： 另一种具有类似抗炎特性的糖皮质激素，但作用时间较短。
氢化可的松： 一种天然存在的糖皮质激素，其效力低于地塞米松。
倍他米松： 结构与地塞米松相似，但药代动力学特性略有不同 .
地塞米松的独特性： 地塞米松以其高效力和长效作用而独一无二。它的效力明显高于泼尼松和氢化可的松，使其在较低剂量下有效。 此外，它的氟化结构有助于其增强的稳定性和生物利用度 .
科学研究应用
地塞米松具有广泛的科学研究应用：
化学： 用作分析化学中的参考化合物，用于开发新的分析方法。
生物学： 在细胞培养研究中使用，以研究糖皮质激素对细胞过程的影响。
医学： 广泛用于临床研究，以研究其治疗炎症和自身免疫性疾病的疗效，以及它在癌症治疗中的作用。
生化分析
Biochemical Properties
Dexamethasone interacts with various enzymes, proteins, and other biomolecules. It is 6-hydroxylated by CYP3A4 to 6α- and 6β-hydroxydexamethasone . Dexamethasone is reversibly metabolized to 11-dehydrodexamethasone by corticosteroid 11-beta-dehydrogenase isozyme 2 and can also be converted back to dexamethasone by Corticosteroid 11-beta-dehydrogenase isozyme 1 .
Cellular Effects
Dexamethasone has profound effects on various types of cells and cellular processes. It impacts cellular DNA, thereby changing gene transcription . It also influences cell function, including any impact on cell signaling pathways, gene expression, and cellular metabolism .
Molecular Mechanism
Dexamethasone exerts its effects at the molecular level through binding interactions with biomolecules, enzyme inhibition or activation, and changes in gene expression . It binds to the glucocorticoid receptor, and the drug-receptor complex translocates to the nucleus and acts as a transcription factor for target gene expression .
Temporal Effects in Laboratory Settings
The effects of dexamethasone change over time in laboratory settings. For instance, dexamethasone dose-dependently decreases glucocorticoid receptor levels and inhibits the growth of certain cell lines .
Dosage Effects in Animal Models
The effects of dexamethasone vary with different dosages in animal models. For example, low-dose dexamethasone lessens injury and enhances the recovery process in animal models of traumatic brain injury by reducing neuroinflammation and promoting neuroprotective mechanisms .
Metabolic Pathways
Dexamethasone is involved in various metabolic pathways. It is extensively metabolized to 6-hydroxydexamethasone and side-chain cleaved metabolites in human liver both in vitro and in vivo with CYP3A4 responsible for the formation of 6-hydroxylated products .
Transport and Distribution
Dexamethasone is transported and distributed within cells and tissues. It is a lipophilic molecule that easily penetrates the cell membrane and binds to intracellular cytoplasmic glucocorticoid receptors .
Subcellular Localization
Dexamethasone and its receptor complex can translocate to the nucleus, affecting gene transcription . This subcellular localization is crucial for its activity or function .
准备方法
合成路线和反应条件： 地塞米松通过从较简单的类固醇前体开始的多步过程合成。一种常见的方法是使用泼尼松龙作为起始原料。合成包括氟化、羟基化和甲基化等步骤，以引入必要的官能团。 反应条件通常涉及使用诸如氟气、过氧化氢和各种催化剂等试剂来实现所需的转化 .
工业生产方法： 地塞米松的工业生产涉及使用优化的反应条件进行大规模化学合成，以确保高产率和纯度。该过程包括严格的纯化步骤，例如重结晶和色谱法，以获得最终产品。 生产是在严格的质量控制措施下进行的，以满足医药标准 .
化学反应分析
反应类型： 地塞米松会经历各种化学反应，包括：
氧化： 地塞米松可以被氧化以形成不同的衍生物，这些衍生物可能具有改变的药理特性。
还原： 还原反应可以改变地塞米松中的酮基，从而产生不同的类似物。
常用试剂和条件：
氧化： 过氧化氢、高锰酸钾。
还原： 硼氢化钠、氢化铝锂。
取代： 卤化剂，如氯或溴，各种催化剂
主要产品： 这些反应形成的主要产品包括具有潜在治疗应用的各种地塞米松衍生物。 与母体化合物相比，这些衍生物可能表现出不同的药代动力学和药效学特性 .
相似化合物的比较
Prednisone: Another glucocorticoid with similar anti-inflammatory properties but shorter duration of action.
Hydrocortisone: A naturally occurring glucocorticoid with less potency compared to dexamethasone.
Betamethasone: Structurally similar to dexamethasone but with slightly different pharmacokinetic properties .
Uniqueness of Dexamethasone: Dexamethasone is unique due to its high potency and long duration of action. It is significantly more potent than prednisone and hydrocortisone, making it effective at lower doses. Additionally, its fluorinated structure contributes to its enhanced stability and bioavailability .
属性
IUPAC Name |
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one |
Source
|
|---|---|---|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
InChI |
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
InChI Key |
UREBDLICKHMUKA-CXSFZGCWSA-N |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Canonical SMILES |
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Isomeric SMILES |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Molecular Formula |
C22H29FO5 |
Source
|
| Record name | DEXAMETHAZONE | |
| Source | CAMEO Chemicals | |
| URL | https://cameochemicals.noaa.gov/chemical/20100 | |
| 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. | |
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| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
DSSTOX Substance ID |
DTXSID3020384 |
Source
|
| Record name | Dexamethasone | |
| Source | EPA DSSTox | |
| URL | https://comptox.epa.gov/dashboard/DTXSID3020384 | |
| Description | DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology. | |
Molecular Weight |
392.5 g/mol |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Physical Description |
Dexamethazone is an odorless white to off-white crystalline powder with a slightly bitter taste. (NTP, 1992), Solid |
Source
|
| Record name | DEXAMETHAZONE | |
| Source | CAMEO Chemicals | |
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| Record name | Dexamethasone | |
| Source | Human Metabolome Database (HMDB) | |
| URL | http://www.hmdb.ca/metabolites/HMDB0015364 | |
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Solubility |
less than 1 mg/mL at 77 °F (NTP, 1992), Crystals; sol in water; max absorption (ethanol): 238-239 nm (e= 14,000); specific optical rotation: +57 deg/D (water); mp 233-235 °C; specific optical rotation: +74 +- 4 deg at 25 °C/D (water- and alc-free basis, 10 mg/mL) /21-phosphate disodium salt of dexamethasone/, ODORLESS OR HAS SLIGHT ODOR OF ALCOHOL; WHITE, OR SLIGHTLY YELLOW, CRYSTALLINE POWDER; 1 G DISSOLVES IN ABOUT 2 ML OF WATER; INSOL IN DIOXANE; SLIGHTLY SOL IN ALC; INSOL IN ETHER & CHLOROFORM; VERY HYGROSCOPIC /DEXAMETHASONE SODIUM PHOSPHATE/, Solubility in water (25 °C): 10 mg/100 mL; sol in acetone, ethanol, chloroform, In water, 89.0 mg/L at 25 °C, 5.05e-02 g/L |
Source
|
| Record name | DEXAMETHAZONE | |
| Source | CAMEO Chemicals | |
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| Record name | Dexamethasone | |
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| Record name | Dexamethasone | |
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| URL | http://www.hmdb.ca/metabolites/HMDB0015364 | |
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Mechanism of Action |
The short term effects of corticosteroids are decreased vasodilation and permeability of capillaries, as well as decreased leukocyte migration to sites of inflammation. Corticosteroids binding to the glucocorticoid receptor mediates changes in gene expression that lead to multiple downstream effects over hours to days. Glucocorticoids inhibit neutrophil apoptosis and demargination; they inhibit phospholipase A2, which decreases the formation of arachidonic acid derivatives; they inhibit NF-Kappa B and other inflammatory transcription factors; they promote anti-inflammatory genes like interleukin-10. Lower doses of corticosteroids provide an anti-inflammatory effect, while higher doses are immunosuppressive. High doses of glucocorticoids for an extended period bind to the mineralocorticoid receptor, raising sodium levels and decreasing potassium levels., Corticosteroids diffuse across cell membranes and complex with specific cytoplasmic receptors. These complexes then enter the cell nucleus, bind to DNA, and stimulate transcription of mRNA and subsequent protein synthesis of enzymes ultimately responsible for anti-inflammatory effects of topical application of corticosteroids to the eye. In high concentrations which may be achieved after topical application, corticosteroids may exert direct membrane effects. Corticosteroids decrease cellular and fibrinous exudation and tissue infiltration, inhibit fibroblastic and collagen-forming activity, retard epithelial regeneration, diminish postinflammatory neovascularization and reduce toward normal levels the excessive permeability of inflamed capillaries. /Corticosteroids (Otic)/, Glucocorticoids are capable of suppressing the inflammatory process through numerous pathways. They interact with specific intracellular receptor proteins in target tissues to alter the expression of corticosteroid-responsive genes. Glucocorticoid-specific receptors in the cell cytoplasm bind with steroid ligands to form hormone-receptor complexes that eventually translocate to the cell nucleus. There these complexes bind to specific DNA sequences and alter their expression. The complexes may induce the transcription of mRNA leading to synthesis of new proteins. Such proteins include lipocortin, a protein known to inhibit PLA2a and thereby block the synthesis of prostaglandins, leukotrienes, and PAF. Glucocorticoids also inhibit the production of other mediators including AA metabolites such as COX, cytokines, the interleukins, adhesion molecules, and enzymes such as collagenase. /Glucocorticoids/, Corticosteroids diffuse across cell membranes and complex with specific cytoplasmic receptors. These complexes then enter the cell nucleus, bind to DNA (chromatin), and stimulate transcription of messenger RNA (mRNA) and subsequent protein synthesis of various inhibitory enzymes responsible for the anti-inflammatory effects of topical corticosteroids. These anti-inflammatory effects include inhibition of early processes such as edema, fibrin deposition, capillary dilatation, movement of phagocttes into the area, and phagocytic activities. Later processes, such as capillary production, collagen deposition, and keloid formation also are inhibited by corticosteroids. The overall actions of topical corticosteroids are catabolic. /Corticosteroids (topical)/ |
Source
|
| Record name | Dexamethasone | |
| Source | DrugBank | |
| URL | https://www.drugbank.ca/drugs/DB01234 | |
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| Source | Hazardous Substances Data Bank (HSDB) | |
| URL | https://pubchem.ncbi.nlm.nih.gov/source/hsdb/3053 | |
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Color/Form |
Crystals from ether, WHITE TO PRACTICALLY WHITE CRYSTALLINE POWDER | |
CAS No. |
50-02-2, 23495-06-9 |
Source
|
| Record name | DEXAMETHAZONE | |
| Source | CAMEO Chemicals | |
| URL | https://cameochemicals.noaa.gov/chemical/20100 | |
| 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. | |
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| Record name | Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, labeled with tritium, (11β,16α)- | |
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| Record name | Dexamethasone [USP:INN:BAN:JAN] | |
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| Record name | DEXAMETHASONE | |
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Melting Point |
504 to 507 °F (NTP, 1992), 260-264, 262-264 °C, 262 °C |
Source
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| Record name | DEXAMETHAZONE | |
| Source | CAMEO Chemicals | |
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| Record name | Dexamethasone | |
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| Record name | DEXAMETHASONE | |
| Source | Hazardous Substances Data Bank (HSDB) | |
| URL | https://pubchem.ncbi.nlm.nih.gov/source/hsdb/3053 | |
| 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 | Dexamethasone | |
| Source | Human Metabolome Database (HMDB) | |
| URL | http://www.hmdb.ca/metabolites/HMDB0015364 | |
| 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
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| Template Set | Pistachio/Bkms_metabolic/Pistachio_ringbreaker/Reaxys/Reaxys_biocatalysis |
| Top-N result to add to graph | 6 |
Feasible Synthetic Routes
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