Name: CDK4/6-IN-3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212671713
Cas No:2366237-37-6
常用名:CDK4/6-IN-3
IUPAC:N-(5-{6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl}pyridin-2-yl)-5-fluoro-4-[(4R)-4-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
IUPAC:N-(5-{6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl}pyridin-2-yl)-5-fluoro-4-[(4R)-4-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
InChI key:KMRYRPPWJDYHAL-QGZVFWFLSA-N

分子式:C25H31FN8
分子量:462.577
氢键供体数 (HBD):1
氢键受体数 (HBA):7
LogP:3.6422741
SMILES:CCN1CC2(C1)CN(C2)c1ccc(Nc2ncc(F)c(n2)-c2cnn3CCCC[C@@H](C)c23)nc1
SMILES:CCN1CC2(C1)CN(C2)c1ccc(Nc2ncc(F)c(n2)-c2cnn3CCCC[C@@H](C)c23)nc1

CDK4/6-IN-3 is a brain-penetrant CDK4/CDK6 inhibitor (Kis: <0.3 nM and 2.2 nM) used for the treatment of glioblastoma. It inhibits CDK1 with a Ki of 110 nM.

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