2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethan-1-ol; methanesulfonic acid

• ChemBase编号: 176420
• 分子式: C20H20N8O4S
• 平均质量: 468.489
• 单一同位素质量: 468.13282216
• SMILES: c1c(nc2c(n1)nnn2Cc1ccc2c(c1)cccn2)c1cn(nc1)CCO.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.OCCn1ncc(c1)c1cnc2c(n1)n(nn2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H16N8O.CH4O3S/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16;1-5(2,3)4/h1-5,8-10,12,28H,6-7,11H2;1H3,(H,2,3,4)
• InChIKey: HBEMHKVWZJTVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethan-1-ol; methanesulfonic acid
• IUPAC传统名: 2-{4-[3-(quinolin-6-ylmethyl)-[1,2,3]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl}ethanol; methanesulfonic acid
• 别名: 4-[1-(6-Quinolinylmethyl)-1H-1,2,3-triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazole-1-ethanol Methanesulfonate; PF 04217903 Mesylate

登记号

• CAS号: 956906-93-7
• PubChem SID: 164232330
• PubChem CID: 24852079

理论计算性质

• Acid pKa: 15.394874
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2959969
• LogD (pH = 7.4): 1.3345252
• Log P: 1.3350415
• 摩尔折射率: 124.9795 cm^3
• 极化性: 40.619682 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P293990

PF 04217903 is highly selective, high affinity c-Met inhibitor (Ki = 6-7 nM against wild type c-Met). Displays >1000-fold selectivity for c-Met over a panel of 208 kinases.

参考文献

• Eder, et al.: Clin. Cancer Res., 15, 2207 (2009)
• Timofeevski, et al.: Biochemistry, 48, 5339 (2009)
• Underiner, et al.: Anticancer Agents Med.Chem., 10, 7 (2009)