JNK inhibitor V   Click here for help

GtoPdb Ligand ID: 5997

Synonyms: AS-601245 | AS601245 | SAPK inhibitor V
Compound class: Synthetic organic
Comment: This is compound 59 in [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 74.49
Molecular weight 372.12
XLogP 2.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(=c1sc2c([nH]1)cccc2)c1ccnc(n1)NCCc1cccnc1
Isomeric SMILES N#C/C(=c/1\sc2c([nH]1)cccc2)/c1ccnc(n1)NCCc1cccnc1
InChI InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26)/b19-15+
InChI Key AVLYNJZZQYEFEA-XDJHFCHBSA-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. Gaillard P, Jeanclaude-Etter I, Ardissone V, Arkinstall S, Cambet Y, Camps M, Chabert C, Church D, Cirillo R, Gretener D et al.. (2005)
Design and synthesis of the first generation of novel potent, selective, and in vivo active (benzothiazol-2-yl)acetonitrile inhibitors of the c-Jun N-terminal kinase.
J. Med. Chem., 48 (14): 4596-607. [PMID:15999997]
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]