AG-09/1   Click here for help

GtoPdb Ligand ID: 5833

Synonyms: AG-09/1 [benzimidazole derivative] | ST024252
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 135.45
Molecular weight 358.07
XLogP 2.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)nc([nH]2)SCC(=O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES COc1ccc2c(c1)nc([nH]2)SCC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C16H14N4O4S/c1-24-12-6-7-13-14(8-12)19-16(18-13)25-9-15(21)17-10-2-4-11(5-3-10)20(22)23/h2-8H,9H2,1H3,(H,17,21)(H,18,19)
InChI Key LYQDSNOFTIZWAX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
Synonyms Click here for help
AG-09/1 [benzimidazole derivative] | ST024252
Database Links Click here for help
Specialist databases
GPCRdb Ligand AG-09/1
Other databases
ChEMBL Ligand CHEMBL1290578
GtoPdb PubChem SID 178102458
PubChem CID 3901842
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UniChem Connectivity Search for chemical match using the InChIKey LYQDSNOFTIZWAX-UHFFFAOYSA-N