AC-98170   Click here for help

GtoPdb Ligand ID: 9457

Synonyms: AC98170
Compound class: Synthetic organic
Comment: AC-98170 is a potent and selective small-molecule PAR2 agonist [1]. The compound is a metabolically stable pharmacological tool for studying PAR2 receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 98.8
Molecular weight 327.1
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1C(=O)NCC1c1ccccc1)NN=C(c1cccs1)C
Isomeric SMILES O=C([C@@H]1C(=O)NC[C@H]1c1ccccc1)N/N=C(/c1cccs1)\C
InChI InChI=1S/C17H17N3O2S/c1-11(14-8-5-9-23-14)19-20-17(22)15-13(10-18-16(15)21)12-6-3-2-4-7-12/h2-9,13,15H,10H2,1H3,(H,18,21)(H,20,22)/b19-11+/t13-,15-/m0/s1
InChI Key GNFXCDMTRHENBV-CJINARDKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S,4R)-2-oxo-4-phenyl-N-[(E)-1-thiophen-2-ylethylideneamino]pyrrolidine-3-carboxamide
Synonyms Click here for help
AC98170
Database Links Click here for help
BindingDB Ligand 50412716
ChEMBL Ligand CHEMBL494303
GtoPdb PubChem SID 329968397
PubChem CID 9696680
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