(2S)-2-hydroxybutanedioic acid; 1-N'-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 163523
• 分子式: C32H30FN3O10
• 平均质量: 635.5931032
• 单一同位素质量: 635.1915224
• SMILES: C1(CC1)(C(=O)Nc1ccc(cc1)Oc1ccnc2c1cc(c(c2)OC)OC)C(=O)Nc1ccc(cc1)F.C(=O)(O)C[C@@H](C(=O)O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)O.COc1cc2nccc(c2cc1OC)Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
• InChIKey: HFCFMRYTXDINDK-WNQIDUERSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxybutanedioic acid; 1-N'-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide; (2S)-2-hydroxybutanedioic acid; N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: (-)-malic acid; cabozantinib
• 别名: N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide (2S)-2-Hydroxybutanedioic Acid; Cabozantinib S-Malate; XL 184; Cabozantinib L-Malate Salt; Cabozantinib malate

登记号

• CAS号: 1140909-48-3
• PubChem SID: 162257658
• PubChem CID: 25102846

理论计算性质

• Acid pKa: 13.461886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.162173
• LogD (pH = 7.4): 4.645291
• Log P: 4.6580625
• 摩尔折射率: 136.1206 cm^3
• 极化性: 52.4303 Å^3
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 166-169°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: VEGFR

产品相关信息

• 成盐信息: Malate

详细说明

Toronto Research Chemicals - C051500

Cabozantinib is a small molecule C-Met modulator. Cabozantinib acts as a potent multitargeted VEGFR2, Met, FLT3, Tie2, Kit and Ret inhibitor with IC50 of 0.035, 1.8, 14.4, 14.3 and 4.6 nM for VEGFR2, Met, FLT3, Tie2 and Kit, respectively. Cabozantinib sho

参考文献

• Wells, S., et al.: J. Clin. Oncol., 28, 767 (1999)
• Camp, R., et al.: Cancer, 86, 2259 (1999)
• Morello, S., et al.: J. Cell Physiol., 189, 285 (1999)
• Zhang, Y., et al.: Oncogene, 21, 217 (1999)