Details of the Drug

General Information of Drug (ID: DMJKOFB)

Drug Name
PMID25522065-Compound-44
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H27N3O3
IUPAC Name
3-methoxy-N-[1-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]piperidin-4-yl]benzamide
Canonical SMILES
COC1=CC=CC(=C1)C(=O)NC2CCN(CC2)CC3=CC4=C(CCC(=O)N4)C=C3
InChI
InChI=1S/C23H27N3O3/c1-29-20-4-2-3-18(14-20)23(28)24-19-9-11-26(12-10-19)15-16-5-6-17-7-8-22(27)25-21(17)13-16/h2-6,13-14,19H,7-12,15H2,1H3,(H,24,28)(H,25,27)
InChIKey
SWKXQUKCAIDRHK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45255788
TTD ID
D09CER

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanin-concentrating hormone receptor 1 (MCHR1) TTX4RTB MCHR1_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanin-concentrating hormone receptor 1 (MCHR1) DTT MCHR1 6.98E-01 -0.01 -0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel MCH1 receptor antagonists: a patent review.Expert Opin Ther Pat. 2015 Feb;25(2):193-207.