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]
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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

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]

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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.