compound 9b [PMID: 18986805]   Click here for help

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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50246396
ChEMBL Ligand CHEMBL455428
GtoPdb PubChem SID 249565840
PubChem CID 11675054
Search Google for chemical match using the InChIKey OCUYCOQPRGFQEV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OCUYCOQPRGFQEV
UniChem Compound Search for chemical match using the InChIKey OCUYCOQPRGFQEV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OCUYCOQPRGFQEV-UHFFFAOYSA-N