AC264613   Click here for help

GtoPdb Ligand ID: 9460

Synonyms: AC-264613 | compound 3 [PMID: 18720984]
Compound class: Synthetic organic
Comment: AC264613 is a potent and selective, small molecule agonist of the PAR2 receptor [2]. It is a suitable pharmacological tool for examining the functions of 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 70.56
Molecular weight 399.06
XLogP 4.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1cccc(c1)C(=NNC(=O)C1C(=O)NCC1c1ccccc1)C
Isomeric SMILES Brc1cccc(c1)/C(=N/NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)/C
InChI InChI=1S/C19H18BrN3O2/c1-12(14-8-5-9-15(20)10-14)22-23-19(25)17-16(11-21-18(17)24)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,24)(H,23,25)/b22-12+/t16-,17-/m0/s1
InChI Key RQKXQCSEZPQBNZ-QSBCOWLBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S,4R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
Synonyms Click here for help
AC-264613 | compound 3 [PMID: 18720984]
Database Links Click here for help
BindingDB Ligand 50412708
ChEMBL Ligand CHEMBL494502
GtoPdb PubChem SID 329968400
PubChem CID 25108278
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Tocris
AC 264613
Cat. No. 3370