compound 52 [PMID: 9677190]   

GtoPdb Ligand ID: 5955

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 87.89
Molecular weight 346.13
XLogP 3.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChI Key XZEFMZCNXDQXOZ-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
glycogen synthase kinase 3 beta Hs Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 3x10-8 M) [2]
cyclin dependent kinase 1 Hs Inhibitor Inhibition 6.5 pIC50 - 4
pIC50 6.5 (IC50 3.4x10-7 M) [4]
Description: CDK1/cyclin B complex