MAPK13-IN-1   Click here for help

GtoPdb Ligand ID: 11096

Synonyms: compound 61 [WO2014015056A2]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound was claimed as a MAPK13 (p38δ) inhibitor in patent WO2014015056A2 [3]. MAPK13-IN-1 was proposed for mucous-reducing activity with application in respiratory diseases like asthma and COPD. It was designed to act by reducing MAPK13 signalling-induced mucous production by airway epithelial cells in response to activation by the pro-inflammatory cytokine, IL-13 [1]. MAPK13-IN-1 binds to MAPK13 in DFG-out mode and exhibits slow dissociation kinetics.
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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 7
Topological polar surface area 81.07
Molecular weight 365.19
XLogP 2.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Oc1ccncc1
Isomeric SMILES O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Oc1ccncc1
InChI InChI=1S/C20H23N5O2/c1-20(2,3)17-13-18(25(4)24-17)23-19(26)22-14-5-7-15(8-6-14)27-16-9-11-21-12-10-16/h5-13H,1-4H3,(H2,22,23,26)
InChI Key MHSLDASSAFCCDO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea
Synonyms Click here for help
compound 61 [WO2014015056A2]
Database Links Click here for help
BindingDB Ligand 50249406
ChEMBL Ligand CHEMBL472620
GtoPdb PubChem SID 434122157
PubChem CID 17941505
RCSB PDB Ligand N61
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