p38 MAP kinase inhibitor   Click here for help

GtoPdb Ligand ID: 6013

Synonyms: compound 6 [PMID: 9873604] [2]
Compound class: Synthetic organic
Comment: Please note that ChEMBL represents this compound as a tautomer of our structure.
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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 3
Topological polar surface area 50.16
Molecular weight 365.07
XLogP 5.05
No. Lipinski's rules broken 1
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Canonical SMILES Fc1ccc(cc1)c1c([nH]n(c1=O)c1ccc(cc1)Cl)c1ccncc1
Isomeric SMILES Fc1ccc(cc1)c1c([nH]n(c1=O)c1ccc(cc1)Cl)c1ccncc1
InChI InChI=1S/C20H13ClFN3O/c21-15-3-7-17(8-4-15)25-20(26)18(13-1-5-16(22)6-2-13)19(24-25)14-9-11-23-12-10-14/h1-12,24H
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. de Laszlo SE, Visco D, Agarwal L, Chang L, Chin J, Croft G, Forsyth A, Fletcher D, Frantz B, Hacker C et al.. (1998)
Pyrroles and other heterocycles as inhibitors of p38 kinase.
Bioorg Med Chem Lett, 8 (19): 2689-94. [PMID:9873604]
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]