Chk2 inhibitor II   

GtoPdb Ligand ID: 5954

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 81
Molecular weight 363.08
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)Oc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C(=O)N
Isomeric SMILES Clc1ccc(cc1)Oc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C(=O)N
InChI InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
InChI Key UXGJAOIJSROTTN-UHFFFAOYSA-N
References
1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat. Biotechnol., 29 (11): 1039-45. [PMID:22037377]
2. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S. (2007)
A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.
Proc. Natl. Acad. Sci. U.S.A., 104 (51): 20523-8. [PMID:18077363]
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem. J., 451 (2): 313-28. [PMID:23398362]