triple modulator 10 [PMID: 29878767]

Ligand id: 10002

Name: triple modulator 10 [PMID: 29878767]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
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

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-(benzenesulfonyl)-3-methoxy-4-({1-methyl-5-[(phenylcarbamoyl)amino]-1H-indol-3-yl}methyl)benzamide
Comments
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.
Database Links
GtoPdb PubChem SID 374883889
Search Google for chemical match using the InChIKey CJILPLPDEJBFHA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CJILPLPDEJBFHA
Search UniChem for chemical match using the InChIKey CJILPLPDEJBFHA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CJILPLPDEJBFHA