Details of the Drug

General Information of Drug (ID: DMW7H28)

Drug Name

AG-09/1

Synonyms

AG-09/1 [benzimidazole derivative]; ST024252

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)

358.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H14N4O4S
IUPAC Name: 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
Canonical SMILES: COC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC=C(C=C3)[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)
InChIKey: LYQDSNOFTIZWAX-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: 5833).
2	Identification of novel small-molecule agonists for human formyl peptide receptors and pharmacophore models of their recognition. Mol Pharmacol. 2010 Feb;77(2):159-70.