Details of the Drug

General Information of Drug (ID: DMEIP6H)

Drug Name

methionine benzimidazole 6

Synonyms

CHEMBL1770297; N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide; methionine benzimidazole 6; AC1N7MKZ; GTPL5829

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)

423.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H25N3O3S
IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
Canonical SMILES: CCOC1=CC2=C(C=C1)OC(=C2C)C(=O)NC(CCSC)C3=NC4=CC=CC=C4N3
InChI: InChI=1S/C23H25N3O3S/c1-4-28-15-9-10-20-16(13-15)14(2)21(29-20)23(27)26-19(11-12-30-3)22-24-17-7-5-6-8-18(17)25-22/h5-10,13,19H,4,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKey: AIMYRLXVAOYQLA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4329947
TTD ID: D05UWQ

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	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 5829).
2	Discovery of small molecule human FPR1 receptor antagonists. Bioorg Med Chem Lett. 2011 May 15;21(10):2991-7.