Name: CDK4/6-IN-5
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214323400
Cas No:2380321-50-4
常用名:CDK4/6-IN-5
别名:CDK4/6-IN-5
IUPAC:(3R,4R)-4-[(5-chloro-4-{4-fluoro-2-[(1R)-1-hydroxyethyl]-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl}pyrimidin-2-yl)amino]-1-methanesulfonylpiperidin-3-ol
IUPAC:(3R,4R)-4-[(5-chloro-4-{4-fluoro-2-[(1R)-1-hydroxyethyl]-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl}pyrimidin-2-yl)amino]-1-methanesulfonylpiperidin-3-ol
InChI key:KSCSDVHAZVSGAW-XHBKTUGNSA-N

分子式:C22H28ClFN6O4S
分子量:527.01
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@@H](O)c1nc2c(F)cc(cc2n1C(C)C)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1Cl
SMILES:C[C@@H](O)c1nc2c(F)cc(cc2n1C(C)C)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1Cl

CDK4/6-IN-5 is a highly effective inhibitor of CDK4 and CDK6, with Ki values of 0.2 and 4.4 nM for CDK4/Cyclin D1 and CDK6/Cyclin D3, respectively (WO2019207463A1, example A93).

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