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]
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
ChEBI ID
CHEMBL1770297
TTD ID
D05UWQ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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