Details of the Drug

General Information of Drug (ID: DMK6YC1)

Drug Name
ML-253764
Synonyms
CHEMBL40711; ML-253764; SCHEMBL3728758; ZINC3938671; BDBM50142895; 2-[2-[2-(5-bromo-2-methoxyphenyl)-ethyl]-3-fluorophenyl]-4,5-dihydro-1h-imidazole; 2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-fluoro-phenyl}-4,5-dihydro-1H-imidazole
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 377.2
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H18BrFN2O
IUPAC Name
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole
Canonical SMILES
COC1=C(C=C(C=C1)Br)CCC2=C(C=CC=C2F)C3=NCCN3
InChI
InChI=1S/C18H18BrFN2O/c1-23-17-8-6-13(19)11-12(17)5-7-14-15(3-2-4-16(14)20)18-21-9-10-22-18/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,21,22)
InChIKey
WCPPZGPJRHLSKP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9842665
TTD ID
D09HHW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor 4 (MC4R) TTD0CIQ MC4R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanocortin receptor 4 (MC4R) DTT MC4R 5.64E-01 -0.04 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Mapping the binding site of melanocortin 4 receptor agonists: a hydrophobic pocket formed by I3.28(125), I3.32(129), and I7.42(291) is critical for... J Med Chem. 2006 Feb 9;49(3):911-22.