2-[3-(2-phenylacetamido)benzamido]benzoic acid

• ChemBase编号: 162452
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: c1cccc(c1)CC(=O)Nc1cccc(c1)C(=O)Nc1c(cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)Nc1ccccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H18N2O4/c25-20(13-15-7-2-1-3-8-15)23-17-10-6-9-16(14-17)21(26)24-19-12-5-4-11-18(19)22(27)28/h1-12,14H,13H2,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: OBGIRQUECFHUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-phenylacetamido)benzamido]benzoic acid
• IUPAC传统名: 2-[3-(2-phenylacetamido)benzamido]benzoic acid
• 别名: 2-[[3-[(2-phenylacetyl)amino]benzoyl]amino]benzoic Acid; 2-[[3-[(phenylacetyl)amino]benzoyl]amino]benzoic Acid; BML-286

登记号

• CAS号: 294891-81-9
• PubChem SID: 162256587
• PubChem CID: 5221450

理论计算性质

• Acid pKa: 3.551387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5025432
• LogD (pH = 7.4): 1.085362
• Log P: 4.4447637
• 摩尔折射率: 108.4326 cm^3
• 极化性: 39.734135 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B595870

A small molecule inhibitor of the PDZ domain of Dishevelled (Dvl): an essential protein in the Wnt signaling pathways. This compound reduced the levels of apoptosis in the hyaloid vessels of the eye and also suppressed the growth of prostate cancer PC-3 c

参考文献

• Grandy, D. et al.: J. Biol. Chem., 284, 24 (2009)