6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 154608
• 分子式: C22H20F3N5O3S
• 平均质量: 491.4861096
• 单一同位素质量: 491.12389519
• SMILES: CS(=O)(=O)c1cccc(c1)CNc1c(cnc(n1)Nc1ccc2c(c1)CCC(=O)N2)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)Nc1ncc(c(n1)NCc1cccc(c1)S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
• InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one
• 别名: 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone; 6-[(4-((3-(Methanesulfonyl)benzyl)amino)-5-trifluoromethylpyrimidin-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one; PF 573228; PF-573228; 6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one; PF-228; PF-573228; PF 573228

登记号

• CAS号: 869288-64-2
• MDL号: MFCD11519967
• PubChem SID: 162248746
• PubChem CID: 11612883

理论计算性质

• Acid pKa: 13.338437
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.135544
• LogD (pH = 7.4): 3.2204788
• Log P: 3.2216861
• 摩尔折射率: 124.3796 cm^3
• 极化性: 44.976562 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H319
• GHS警示性声明: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 作用靶点: FAK

产品相关信息

• 纯度: ≥95% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C22H20F3N5O3S

详细说明

Sigma Aldrich - PZ0117

Biochem/physiol Actions
PF-573228 is a focal adhesion kinase (FAK) inhibitor; Non-receptor tyrosine kinase inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - P293950

A novel focal adhesion kinase inhibitor that has been shown to suppress the adverse phenotype of endocrine-resistant breast cancer cells and improve endocrine response in endocrine-sensitive cells.

参考文献

• Slack-Davis, J.K. et al.: J. Biol. Chem., 282, 14845 (2007)
• Hiscox, S. et al.: Breast Cancer Res. Treat., 125, 659 (2007)