N-hydroxy-1-[(4-methoxyphenyl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 176241
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(ccc2c(c1)n(cc2)Cc1ccc(cc1)OC)C(=O)NO
• Canonical SMILES: ONC(=O)c1ccc2c(c1)n(cc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
• InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-1-[(4-methoxyphenyl)methyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboxamide
• 别名: N-hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide; PCI 34051; PCI-34051

登记号

• CAS号: 950762-95-5
• PubChem SID: 164232151
• PubChem CID: 24753719

理论计算性质

• Acid pKa: 9.602857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7099102
• LogD (pH = 7.4): 2.7072423
• Log P: 2.7099442
• 摩尔折射率: 83.96 cm^3
• 极化性: 32.854908 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: HDAC

产品相关信息

• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - P216600

PCI-34051 is a potent, histone deacetylase 8 (HDAC8)-specific inhibitor. PCI-34051 induces caspase-dependent apoptosis in cell lines derived from T-cell lymphomas or leukemias. PCI-34051 did not affect other hematopoietic or solid tumor lines. PCI-34051 t

参考文献

• Balasubramanian, S. et al.: Leukemia, 22, 1026 (2008)
• Pipalia, N.H. et al.: Proc. Nat. Acad. Sci. USA, 108, 5620 (2008)