N-{2-[bis(2H5)ethylamino]ethyl}-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 178035
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1cc2c(cc1F)/C(=C/c1c(c(c([nH]1)C)C(=O)NCCN(CC)CC)C)/C(=O)N2
• Canonical SMILES: CCN(CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)CC
• InChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
• InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(^2H₅)ethylamino]ethyl}-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{2-[bis(^2H₅)ethylamino]ethyl}-5-{[(3Z)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: N-[2-(Diethyl-d10)aminoethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide; Sutent-d10; SU-11248-d10; Sunitinib-d10

登记号

• PubChem SID: 164233945
• PubChem CID: 25214491

理论计算性质

• Acid pKa: 11.462899
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.2940416
• LogD (pH = 7.4): 1.2792807
• Log P: 2.9273767
• 摩尔折射率: 116.2663 cm^3
• 极化性: 42.123272 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Solid
• 熔点: >210°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Light and Temperature Sensitive

详细说明

Toronto Research Chemicals - S820002

Labelled Sunitinib (S820000), a multi-kinase inhibitor targeting several receptor tyrosine kinases (RTK).

参考文献

• Sun, L., et al.: J. Med. Chem., 46, 1116 (2003)
• Mendel, D.B., et al.: Clin. Cancer Res., 9, 327 (2003)
• Sistla, A., et al.: Drug Dev. Ind. Pharm., 30, 19 (2003)
• Sakamoto, K.M., et al.: Curr. Opin. Invest. Drugs, 5. 1329 (2003)