triple modulator 10 [PMID: 29878767]   Click here for help

GtoPdb Ligand ID: 10002

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Triple modulator 10 has been developed as an anti-inflammatory agent with intentionally designed-in polypharamcology [1]. Structurally it is a derivative of the cysteinyl-leukotriene receptor antagonist, anti-asthma drug zafirlukast and its exploits off-target effects of this drug. Triple modulator 10 is a cysteinyl leukotriene receptor 1 (CysLT1R) antagonist, a peroxisome proliferator-activated receptor γ (PPARγ) agonist and a soluble epoxide hydrolase (sEH) inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 126.91
Molecular weight 568.18
XLogP 5.02
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)Nc1ccccc1)C)C(=O)NS(=O)(=O)c1ccccc1
Isomeric SMILES COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)Nc1ccccc1)C)C(=O)NS(=O)(=O)c1ccccc1
InChI InChI=1S/C31H28N4O5S/c1-35-20-23(27-19-25(15-16-28(27)35)33-31(37)32-24-9-5-3-6-10-24)17-21-13-14-22(18-29(21)40-2)30(36)34-41(38,39)26-11-7-4-8-12-26/h3-16,18-20H,17H2,1-2H3,(H,34,36)(H2,32,33,37)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Specialist databases
GPCRdb Ligand triple modulator 10 [PMID: 29878767]
Reactome Drug Reactome logo R-ALL-9684588
Reactome Reaction Reactome logo R-HSA-9684627
Other databases
GtoPdb PubChem SID 374883889
PubChem CID 134611898
Search Google for chemical match using the InChIKey CJILPLPDEJBFHA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CJILPLPDEJBFHA
UniChem Compound Search for chemical match using the InChIKey CJILPLPDEJBFHA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CJILPLPDEJBFHA-UHFFFAOYSA-N