N-(2-chloro-4-hydroxy-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide

• ChemBase编号: 170182
• 分子式: C22H26ClN7O3S
• 平均质量: 504.00494
• 单一同位素质量: 503.15063641
• SMILES: c1c(cc(c(c1C)NC(=O)c1cnc(s1)Nc1cc(nc(n1)C)N1CCN(CC1)CCO)Cl)O
• Canonical SMILES: OCCN1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cc(cc2Cl)O)nc(n1)C
• InChI: InChI=1S/C22H26ClN7O3S/c1-13-9-15(32)10-16(23)20(13)28-21(33)17-12-24-22(34-17)27-18-11-19(26-14(2)25-18)30-5-3-29(4-6-30)7-8-31/h9-12,31-32H,3-8H2,1-2H3,(H,28,33)(H,24,25,26,27)
• InChIKey: YYTXGSVGHHVHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-hydroxy-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-chloro-4-hydroxy-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
• 别名: N-(2-Chloro-4-hydroxy-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide; 4'-Hydroxy DasatinibDiscontinued

登记号

• CAS号: 910297-57-3
• PubChem SID: 164226092
• PubChem CID: 11854533

理论计算性质

• Acid pKa: 8.3581705
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 1.4438577
• LogD (pH = 7.4): 3.4527075
• Log P: 3.4908097
• 摩尔折射率: 135.0571 cm^3
• 极化性: 49.409855 Å^3
• 极化表面积: 126.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H825200

An oxidative metabolite of Dasatinib (M20 metabolite); used in the treatment of cancers and immune diseases.

参考文献

• Jaworski, T., et al.: Xenobiotica, 21, 1451 (1991)
• Shah, N., et al.: Science, 305, 399 (1991)
• O'Hare, T., et al.: Cancer Res., 65, 4500 (1991)
• Das, J., et al.: J. Med. Chem., 49, 6819 (1991)
• Christopher, L., et al.: Drug Metab. Dispos., 36, 1341 (200