5,6-bis[(4-fluorophenyl)amino]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 155644
• 分子式: C20H13F2N3O2
• 平均质量: 365.3329264
• 单一同位素质量: 365.09758311
• SMILES: c1cc(ccc1Nc1cc2c(cc1Nc1ccc(cc1)F)C(=O)NC2=O)F
• Canonical SMILES: Fc1ccc(cc1)Nc1cc2C(=O)NC(=O)c2cc1Nc1ccc(cc1)F
• InChI: InChI=1S/C20H13F2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)
• InChIKey: RONQPWQYDRPRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-bis[(4-fluorophenyl)amino]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 5,6-bis[(4-fluorophenyl)amino]-2H-isoindole-1,3-dione
• 别名: 5,6-Bis[(4-fluorophenyl)amino]-2H-isoindole-1,3-dione; DAPH 2; CGP-53353

登记号

• CAS号: 145915-60-2
• MDL号: MFCD00938569
• PubChem SID: 162249782; 24892990
• PubChem CID: 6711154

理论计算性质

• Acid pKa: 8.730974
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.858426
• LogD (pH = 7.4): 3.8391004
• Log P: 3.8586786
• 摩尔折射率: 96.72 cm^3
• 极化性: 34.986958 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL; H2O: insoluble
• 外观: orange solid

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 ... EGFR(1956)

产品相关信息

• Empirical Formula (Hill Notation): C20H13F2N3O2

详细说明

Sigma Aldrich - C7866

Biochem/physiol Actions
Selective PKCβII inhibitor. IC50 - 410 nM for PKCβII vs 3.8 μM for PKCβI. Inhibits nPKCs and aPKCs only above 22 μM and other kinases such as protein kinase A, casein kinase I and II, c-src kinase, c-lyn kinase, c-fgr kinase, and v-abl kinase at an IC50 of greater than 50 μM.