GSK-3beta inhibitor II   Click here for help

GtoPdb Ligand ID: 5978

Synonyms: GSK-3b inhibitor II
Compound class: Synthetic organic
Comment: This is compound 12 in [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 77.11
Molecular weight 394.96
XLogP 4.91
No. Lipinski's rules broken 0
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Canonical SMILES Ic1cccc(c1)CSc1nnc(o1)c1ccncc1
Isomeric SMILES Ic1cccc(c1)CSc1nnc(o1)c1ccncc1
InChI InChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
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. Naerum L, Nørskov-Lauritsen L, Olesen PH. (2002)
Scaffold hopping and optimization towards libraries of glycogen synthase kinase-3 inhibitors.
Bioorg Med Chem Lett, 12 (11): 1525-8. [PMID:12031334]