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)
Immunopharmacology Comments
Triple modulator 10 is a derivative of the cysteinyl-leukotriene receptor antagonist, anti-asthma drug zafirlukast [1]. It is rationally designed polypharamcological tool has been designed to simultaneously modulate several proteins that are known to be involved in the complex pathophysiological processes that underlie inflammatory diseases. In doing so, it is hoped that this approach may be used to improve therapeutic efficacy in chronic inflammatory conditions that have proven refractory to current therapies.