SB 202474   Click here for help

GtoPdb Ligand ID: 6036

Synonyms: AG-J-84442
Compound class: Synthetic organic
Comment: SB 202474 is an inactive analogue of the p38 MAPK inhibitors SB202190 and SB203580.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 50.8
Molecular weight 279.14
XLogP 3.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1[nH]c(nc1c1ccncc1)c1ccc(cc1)OC
Isomeric SMILES CCc1[nH]c(nc1c1ccncc1)c1ccc(cc1)OC
InChI InChI=1S/C17H17N3O/c1-3-15-16(12-8-10-18-11-9-12)20-17(19-15)13-4-6-14(21-2)7-5-13/h4-11H,3H2,1-2H3,(H,19,20)
InChI Key MYKGURNPAUBQLJ-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]