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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
AC-264613 | compound 3 [PMID: 18720984]
Database Links Click here for help
Specialist databases
GPCRdb Ligand AC264613
Other databases
BindingDB Ligand 50412708
ChEMBL Ligand CHEMBL494502
GtoPdb PubChem SID 329968400
PubChem CID 25108278
Search Google for chemical match using the InChIKey RQKXQCSEZPQBNZ-QSBCOWLBSA-N
Search Google for chemicals with the same backbone RQKXQCSEZPQBNZ
UniChem Compound Search for chemical match using the InChIKey RQKXQCSEZPQBNZ-QSBCOWLBSA-N
UniChem Connectivity Search for chemical match using the InChIKey RQKXQCSEZPQBNZ-QSBCOWLBSA-N

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AC 264613 (links to external site)
Cat. No. 3370