compound 9b [PMID: 18986805]   

GtoPdb Ligand ID: 8160

Compound class: Synthetic organic
Comment: Compound 9b is a potent and selective, orally available cyclin-dependent kinase 2 (CDK2) inhibitor [1]. Compound 9b is 50-60 times selective for CDK2 compared to CDKs 1 and 4, has potent anti-proliferative activity and favourable pharmacokinetics.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 84.73
Molecular weight 368.18
XLogP 2.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)c1ccc(cc1F)Nc1nccc(n1)c1cnc(n1C(C)C)C
Isomeric SMILES CNC(=O)c1ccc(cc1F)Nc1nccc(n1)c1cnc(n1C(C)C)C
InChI InChI=1S/C19H21FN6O/c1-11(2)26-12(3)23-10-17(26)16-7-8-22-19(25-16)24-13-5-6-14(15(20)9-13)18(27)21-4/h5-11H,1-4H3,(H,21,27)(H,22,24,25)
InChI Key OCUYCOQPRGFQEV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-fluoro-N-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
Comments
Compound 9b is a potent and selective, orally available cyclin-dependent kinase 2 (CDK2) inhibitor [1]. Compound 9b is 50-60 times selective for CDK2 compared to CDKs 1 and 4, has potent anti-proliferative activity and favourable pharmacokinetics.
Database Links
BindingDB Ligand 50246396
ChEMBL Ligand CHEMBL455428
GtoPdb PubChem SID 249565840
PubChem CID 11675054
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