(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

• ChemBase编号: 2004
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2ccccc12)CC(C)C
• Canonical SMILES: ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
• InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide; (2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
• IUPAC传统名: (2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)succinamide; (2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
• 别名: Galardin; Ilomastat; GM6001

登记号

• CAS号: 142880-36-2
• PubChem SID: 46506673; 160965459
• PubChem CID: 132519

理论计算性质

JChem

• Acid pKa: 8.899379
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 1.1456658
• LogD (pH = 7.4): 1.1323627
• Log P: 1.1458383
• 摩尔折射率: 105.1707 cm^3
• 极化性: 41.876747 Å^3
• 极化表面积: 123.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.23
• LOG S: -3.98
• 溶解度: 4.08e-02 g/l

分子性质

药理学性质

• 作用靶点: MMP

产品相关信息

• 成盐信息: Free Base

详细说明

DrugBank - DB02255

Drug information: experimental