purvalanol A   Click here for help

GtoPdb Ligand ID: 6030

Synonyms: AC1L1JD0 | IN1131 | L-745,870
Compound class: Synthetic organic
Comment: Purvalanol A is a cyclin-dependent kinase (CDK) inhibitor [3].
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 3
Rotatable bonds 7
Topological polar surface area 87.89
Molecular weight 388.18
XLogP 4.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC(C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OCC(C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
InChI Key PMXCMJLOPOFPBT-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 2 Primary target of this compound Hs Inhibitor Inhibition 7.5 pIC50 - 3
pIC50 7.5 (IC50 3.5x10-8 M) [3]
Description: CDK2/cyclin E complex used in assay
cyclin dependent kinase 5 Primary target of this compound Hs Inhibitor Inhibition 7.1 pIC50 - 3
pIC50 7.1 (IC50 7.5x10-8 M) [3]
Description: CDK5/p35 complex used in assay
cyclin dependent kinase 4 Hs Inhibitor Inhibition 6.1 pIC50 - 3
pIC50 6.1 (IC50 8.5x10-7 M) [3]
Description: CDK4/cyclin D1 complex used in assay