1-{1-[(4-{6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 159604
• 分子式: C34H29N7O
• 平均质量: 551.64036
• 单一同位素质量: 551.24335858
• SMILES: c1c2c(cc3c1nc[nH]3)nc(c(n2)c1ccccc1)c1ccc(cc1)CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)Cc1ccc(cc1)c1nc3cc4[nH]cnc4cc3nc1c1ccccc1)cccc2
• InChI: InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
• InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-{6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[(4-{7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1,3-Dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]guinoxalin-7-yl)phenyl]methyl]4-piperidinyl]-2H-benzimidazol-2-one; Akti-1/2

登记号

• CAS号: 612847-09-3
• PubChem SID: 162253739
• PubChem CID: 10196499

理论计算性质

• Acid pKa: 11.815595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1390772
• LogD (pH = 7.4): 5.1161075
• Log P: 5.6199303
• 摩尔折射率: 163.0057 cm^3
• 极化性: 67.3554 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 242-245°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A450300

Allosteric Akt (PKB) inhibitors used in synergistic combination therapy for the treatment of cancer.