sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoate

• ChemBase编号: 174665
• 分子式: C27H33ClNNaO2S
• 平均质量: 494.06419
• 单一同位素质量: 493.18182226
• SMILES: c1(ccc2c(c1)c(c(n2Cc1ccc(cc1)Cl)CC(C)(C)C(=O)[O-])SC(C)(C)C)C(C)C.[Na+]
• Canonical SMILES: Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)[O-])(C)C)SC(C)(C)C)C(C)C.[Na+]
• InChI: InChI=1S/C27H34ClNO2S.Na/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;/h8-14,17H,15-16H2,1-7H3,(H,30,31);/q;+1/p-1
• InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoate
• IUPAC传统名: sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-isopropylindol-2-yl]-2,2-dimethylpropanoate
• 别名: 3-[tert-Butylthio-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropionic Acid Sodium Salt; 1-[(4-Chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-α,α-dimethyl-5-(1-methylethyl)-1H-Indole-2-propanoic Acid Sodium Salt; L 663536 Sodium Salt; MK-886 Sodium Salt

登记号

• CAS号: 118427-55-7
• PubChem SID: 164230575
• PubChem CID: 4519262

理论计算性质

• Acid pKa: 4.4319897
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.083321
• LogD (pH = 7.4): 5.3223276
• Log P: 8.185465
• 摩尔折射率: 148.2142 cm^3
• 极化性: 54.23722 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Methanol
• 外观: White Solid
• 熔点: 295-297°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M425000

MK-886 is a leukotriene inhibitor. MK-886 and Celecoxib have an inhibitory effect on the growth of pancreatic cancer cell line SW1990 and angiogenesis.

参考文献

• Dixon, R.A.F., et al.: Nature, 343, 282 (1990)
• Kargman, S., et al.: J. Biol. Chem., 266, 23745 (1990)
• Ford-Hutchinson, A.W., et al.: Trends Pharmacol. Sci., 12, 63 (1990)