AZ8838   Click here for help

GtoPdb Ligand ID: 9585

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AZ8838 is a PAR2 antagonist that binds to PAR2 in a fully occluded pocket near the extracellular surface and competes with the tethered ligand. It was optimised from the weak antagonist, AZ7188 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 48.91
Molecular weight 234.12
XLogP 2.37
No. Lipinski's rules broken 0
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Canonical SMILES CCCc1cc(F)ccc1C(c1ncc[nH]1)O
Isomeric SMILES CCCc1cc(F)ccc1[C@@H](c1ncc[nH]1)O
InChI InChI=1S/C13H15FN2O/c1-2-3-9-8-10(14)4-5-11(9)12(17)13-15-6-7-16-13/h4-8,12,17H,2-3H2,1H3,(H,15,16)/t12-/m0/s1
1. Cheng RKY, Fiez-Vandal C, Schlenker O, Edman K, Aggeler B, Brown DG, Brown GA, Cooke RM, Dumelin CE, Doré AS et al.. (2017)
Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545 (7652): 112-115. [PMID:28445455]