N-hydroxy-N'-(4-iodophenyl)octanediamide

• ChemBase编号: 171699
• 分子式: C14H19IN2O3
• 平均质量: 390.21673
• 单一同位素质量: 390.04404048
• SMILES: c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I
• Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)I
• InChI: InChI=1S/C14H19IN2O3/c15-11-7-9-12(10-8-11)16-13(18)5-3-1-2-4-6-14(19)17-20/h7-10,20H,1-6H2,(H,16,18)(H,17,19)
• InChIKey: BYVHZKAHBXINPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-N'-(4-iodophenyl)octanediamide
• IUPAC传统名: N-hydroxy-N'-(4-iodophenyl)octanediamide
• 别名: N1-Hydroxy-N8-(4-iodophenyl)octanediamide; 4-Iodo-SAHA; 4-Iodo Suberoylanilide Hydroxamic Acid

登记号

• CAS号: 1219807-87-0
• PubChem SID: 164227609
• PubChem CID: 46205754

理论计算性质

• Acid pKa: 8.907536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9327447
• LogD (pH = 7.4): 2.9196851
• Log P: 2.9329138
• 摩尔折射率: 87.1676 cm^3
• 极化性: 33.290417 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I719800

A SAHA derivative with antiproliferative activity in several human cancer cell lines. Antitumor agent.

参考文献

• Sambucetti, L., et al.: J. Biol. Chem., 274, 34940 (1999)
• Dokmanovic, M., et al.: Mol. Cancer Res., 5, 981 (1999)
• Ropero, S., et al.: Mol. Oncol., 1, 19 (1999)