(2E)-3-{2-[(2,2,3,3,4,4,4-2H7)butyl]-1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-5-yl}-N-hydroxyprop-2-enamide

• ChemBase编号: 176848
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(ccc2c(c1)nc(n2CCN(CC)CC)CCCC)/C=C/C(=O)NO
• Canonical SMILES: CCCCc1nc2c(n1CCN(CC)CC)ccc(c2)/C=C/C(=O)NO
• InChI: InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+
• InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-{2-[(2,2,3,3,4,4,4-^2H₇)butyl]-1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-5-yl}-N-hydroxyprop-2-enamide
• IUPAC传统名: (2E)-3-{2-[(2,2,3,3,4,4,4-^2H₇)butyl]-1-[2-(diethylamino)ethyl]-1,3-benzodiazol-5-yl}-N-hydroxyprop-2-enamide
• 别名: Pracinostat-d7; (2E)-3-[2-Butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl]-N-hydroxyacrylamide-d7; (E)-3-[2-Butyl-1-(2-diethylaminoethyl)-1H-benzimidazol-5-yl]-N-hydroxy-2-propenamide-d7; Kaempferol 3-O-β-D-(6-E-p-Coumaroylglucoside)-d7; SB 939-d7; SB939-d7; (2E)-3-[2-Butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl]-N-hydroxy-2-propenamide-d7

登记号

• PubChem SID: 164232758
• PubChem CID: 71751731

理论计算性质

• Acid pKa: 9.297394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46989286
• LogD (pH = 7.4): 1.0618622
• Log P: 2.5673392
• 摩尔折射率: 106.2398 cm^3
• 极化性: 41.619698 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P699102

Labelled Pracinostat. Pracinostat is a potent and orally active histone deacetylase (HDAC) inhibitor with high tumor exposure and efficacy in mouse models of colorectal cancer. The selectivity of Pracinostat for tumor tissues makes it a promising therapeu

参考文献

• Novotny-Diermayr, V. et al.: Mol. Cancer Therap., 9, 642 (2010)
• Razak, A.R.A. et al.: Br. J. Cancer, 104, 756 (2010)
• Novotny-Diermayr, V. et al.: Mol. Cancer Therap., 10, 1207 (2010)