2-cyano-N-{3-[2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamido]propyl}-3-(3,4-dihydroxyphenyl)prop-2-enamide

• ChemBase编号: 153636
• 分子式: C23H20N4O6
• 平均质量: 448.4281
• 单一同位素质量: 448.13828438
• SMILES: c1c(cc(c(c1)O)O)/C=C(/C(=O)NCCCNC(=O)/C(=C\c1cc(c(cc1)O)O)/C#N)\C#N
• Canonical SMILES: N#C/C(=C/c1ccc(c(c1)O)O)/C(=O)NCCCNC(=O)/C(=C/c1ccc(c(c1)O)O)/C#N
• InChI: InChI=1S/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)
• InChIKey: ZHOKHSGWBNPFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-{3-[2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamido]propyl}-3-(3,4-dihydroxyphenyl)prop-2-enamide
• IUPAC传统名: 2-cyano-N-{3-[2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamido]propyl}-3-(3,4-dihydroxyphenyl)prop-2-enamide
• 别名: Bis-Tyrphostin; Tyrphostin AG 537

登记号

• MDL号: MFCD00236440
• PubChem SID: 24278741; 162247775
• PubChem CID: 5353440

理论计算性质

• Acid pKa: 7.8164787
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 1.4015551
• LogD (pH = 7.4): 1.2586693
• Log P: 1.4035301
• 摩尔折射率: 120.4848 cm^3
• 极化性: 44.43921 Å^3
• 极化表面积: 186.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... CDK2(1017), EGFR(1956)

产品相关信息

• 纯度: ≥98%
• 药效: 0.4 μM IC50
• Empirical Formula (Hill Notation): C23H20N4O6

详细说明

Sigma Aldrich - T4693

Biochem/physiol Actions
EGF-R inhibitor