4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-2-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 175832
• 分子式: C24H23FN4O3
• 平均质量: 434.4628232
• 单一同位素质量: 434.17541884
• SMILES: C1(C(=O)N2CCN(CC2)C(=O)c2c(c(ccc2)Cc2c3c(c(=O)[nH]n2)cccc3)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc(c1F)Cc1n[nH]c(=O)c2c1cccc2)C1CC1
• InChI: InChI=1S/C24H23FN4O3/c25-21-16(14-20-17-5-1-2-6-18(17)22(30)27-26-20)4-3-7-19(21)24(32)29-12-10-28(11-13-29)23(31)15-8-9-15/h1-7,15H,8-14H2,(H,27,30)
• InChIKey: OXEZBBMVOZEGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-2-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-2-fluorophenyl]methyl}-2H-phthalazin-1-one
• 别名: 4-[[3-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-1(2H)-phthalazinone; AZD 2281; KU 0059436; KU 59436; 1-(Cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]piperazine; Olaparib

登记号

• CAS号: 763113-22-0
• PubChem SID: 164231742
• PubChem CID: 71751304

理论计算性质

• Acid pKa: 11.062294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9638767
• LogD (pH = 7.4): 1.9637947
• Log P: 1.9638784
• 摩尔折射率: 117.5269 cm^3
• 极化性: 43.458145 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 207-209°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O514500

Olaparib is a potent poly(ADP-ribose) polymerase (PARP) inhibitor. Olaparib has been shown to induce significant killing of ATM-deficient lymphoid tumor cells in vitro and in vivo. Recent studies show that Olaparib increases radiosensitivity of a lung tum

参考文献

• Weston, V.J. et al.: Blood, 116, 4578 (2010)
• Senra, J.M. et al.: Mol. Cancer Therap., 10, 1949 (2010)
• Schaefer, N.G. et al.: Nuc. Med. Comm., 32, 1046 (2010)