2-{[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid

• ChemBase编号: 165007
• 分子式: C22H21ClN2O4S
• 平均质量: 444.93114
• 单一同位素质量: 444.09105584
• SMILES: c1c(ccc(c1)OC(CCN(CC(=O)O)C)c1ccc(cc1)Cl)C(=O)c1nccs1
• Canonical SMILES: CN(CC(=O)O)CCC(c1ccc(cc1)Cl)Oc1ccc(cc1)C(=O)c1nccs1
• InChI: InChI=1S/C22H21ClN2O4S/c1-25(14-20(26)27)12-10-19(15-2-6-17(23)7-3-15)29-18-8-4-16(5-9-18)21(28)22-24-11-13-30-22/h2-9,11,13,19H,10,12,14H2,1H3,(H,26,27)
• InChIKey: PFYHOXGTFSSYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid
• IUPAC传统名: {[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid
• 别名: N-[1,2,3,4-Tetrahydro-2-(1H-1,2,4-triazol-5-ylmethyl)-6-isoquinolinyl]-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide Dihydrate; CP 346086 Dihydrate

登记号

• CAS号: 186390-48-7
• PubChem SID: 162259140
• PubChem CID: 24970205

理论计算性质

• Acid pKa: 1.1916847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5264492
• LogD (pH = 7.4): 1.5177597
• Log P: 1.5264868
• 摩尔折射率: 115.839 cm^3
• 极化性: 45.025223 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 174-176°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C781380

CP-346086 is microsomal triglyceride transfer protein (MTP, MTTP) inhibitor for treatment of obesity.

参考文献

• Vega, G., et al.: Curr. Opin Lipidol., 7, 209 (1996)
• Davis, R., et al.: Biochim. Biophys. Acta., 1440, 1 (1996)
• Kulinski, A., et al.: J. Biol. Chem., 277, 31516 (1996)
• Borradaile, N., et al.: Biochemistry, 42, 1283 (1996)