Details of the Drug

General Information of Drug (ID: DMZINUY)

Drug Name
AG-11/03
Synonyms AG-11/03 [benzimidazole derivative]; STK220090
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 359.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H17N3O2S2
IUPAC Name
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
Canonical SMILES
COC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC=C(C=C3)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)
InChIKey
FKTAXVGJKVSANI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7342912
TTD ID
D01VLV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
N-formyl peptide receptor (FPR1) TT5Y4EM FPR1_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5832).
2 Molecular docking of 2-(benzimidazol-2-ylthio)-N-phenylacetamide-derived small-molecule agonists of human formyl peptide receptor 1. J Mol Model. 2012 Jun;18(6):2831-43.