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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Search Google for chemical match using the InChIKey MHSLDASSAFCCDO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MHSLDASSAFCCDO
UniChem Compound Search for chemical match using the InChIKey MHSLDASSAFCCDO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MHSLDASSAFCCDO-UHFFFAOYSA-N