6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one; phosphoperoxol

• ChemBase编号: 159595
• 分子式: C19H19FN3O5P
• 平均质量: 419.3434242
• 单一同位素质量: 419.10463557
• SMILES: c12c3cc(cc1[nH]c(c2CCNC3=O)c1ccc(cc1)CNC)F.P(=O)(=O)OO
• Canonical SMILES: OOP(=O)=O.CNCc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
• InChI: InChI=1S/C19H18FN3O.HO4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-4-5(2)3/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);1H
• InChIKey: VYBWMSCJCWNGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13)-tetraen-9-one; phosphoperoxol
• IUPAC传统名: phosphoperoxol; rucaparib
• 别名: 8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one Phosphate; AG 014699; AG 14699

登记号

• CAS号: 459868-92-9
• PubChem SID: 162253730
• PubChem CID: 71313055

理论计算性质

• Acid pKa: 13.156606
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.7323592
• LogD (pH = 7.4): 0.28046802
• Log P: 2.45449
• 摩尔折射率: 92.9073 cm^3
• 极化性: 37.137505 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A425500

PARP inhibitor oncolytic.

参考文献

• Friedman, H., et al.: J. Clin. Oncol., 16, 3851 (1998)
• Nakajima, H., et al.: J. Pharmacol. Exp. Ther., 312, 472 (1998)
• Gajewski, T., et al.: Clin. Cancer Res., 11, 7861 (1998)