KU-55933   

GtoPdb Ligand ID: 5928

Synonyms: ATM kinase inhibitor | KU55933
Compound class: Synthetic organic
Comment: KU-55933 is a potent and selective inhibitor of the ataxia-telangiectasia mutated (ATM) kinase [3], used to investigate the DNA damage repair response, particularly in relation to exploiting this pathway to discover novel cancer therapeutics.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 93.28
Molecular weight 395.06
XLogP 6.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=c1cc(oc(c1)c1cccc2c1Sc1ccccc1S2)N1CCOCC1
Isomeric SMILES O=c1cc(oc(c1)c1cccc2c1Sc1ccccc1S2)N1CCOCC1
InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
InChI Key XRKYMMUGXMWDAO-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. 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]
3. Hickson I, Zhao Y, Richardson CJ, Green SJ, Martin NM, Orr AI, Reaper PM, Jackson SP, Curtin NJ, Smith GC. (2004)
Identification and characterization of a novel and specific inhibitor of the ataxia-telangiectasia mutated kinase ATM.
Cancer Res., 64 (24): 9152-9. [PMID:15604286]