AG-11/03   Click here for help

GtoPdb Ligand ID: 5832

Synonyms: AG-11/03 [benzimidazole derivative] | STK220090
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 117.61
Molecular weight 359.08
XLogP 3.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc2c(c1)nc([nH]2)SCC(=O)Nc1ccc(cc1)SC
Isomeric SMILES COc1ccc2c(c1)nc([nH]2)SCC(=O)Nc1ccc(cc1)SC
InChI InChI=1S/C17H17N3O2S2/c1-22-12-5-8-14-15(9-12)20-17(19-14)24-10-16(21)18-11-3-6-13(23-2)7-4-11/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)
InChI Key FKTAXVGJKVSANI-UHFFFAOYSA-N
References
1. Khlebnikov AI, Schepetkin IA, Kirpotina LN, Brive L, Dahlgren C, Jutila MA, Quinn MT. (2012)
Molecular docking of 2-(benzimidazol-2-ylthio)-N-phenylacetamide-derived small-molecule agonists of human formyl peptide receptor 1.
J Mol Model, 18 (6): 2831-43. [PMID:22127612]