aminopurvalanol A   Click here for help

GtoPdb Ligand ID: 5927

Synonyms: NG-97
Compound class: Synthetic organic
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 7
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 113.91
Molecular weight 403.19
XLogP 3.46
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OCC(C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OC[C@@H](C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
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 5 Primary target of this compound Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 2x10-8 M) [2]
Description: CDK5 p35
cyclin dependent kinase 2 Primary target of this compound Hs Inhibitor Inhibition 7.6 pIC50 - 2
pIC50 7.6 (IC50 2.8x10-8 M) [2]
Description: CDK2 in association with cyclin E
cyclin dependent kinase 1 Primary target of this compound Hs Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 3.3x10-8 M) [2]
Description: CDK1 in association with cyclin B