I-191   Click here for help

GtoPdb Ligand ID: 10268

Compound class: Synthetic organic
Comment: Potent PAR2 antagonist that inhibits multiple PAR2-induced signaling pathways and functional responses.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 79.6
Molecular weight 423.21
XLogP 4.51
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)c1nn2cc(nc2c(c1)C(C)(C)C)C(=O)N1CCNC(=O)C1(C)C
Isomeric SMILES Fc1ccc(cc1)c1nn2cc(nc2c(c1)C(C)(C)C)C(=O)N1CCNC(=O)C1(C)C
InChI InChI=1S/C23H26FN5O2/c1-22(2,3)16-12-17(14-6-8-15(24)9-7-14)27-29-13-18(26-19(16)29)20(30)28-11-10-25-21(31)23(28,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,31)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
PAR2 Hs Antagonist Antagonist 7.1 pIC50 - 1
pIC50 7.1 [1]