Details of the Drug

General Information of Drug (ID: DM3I6OF)

Drug Name
PMID25522065-Compound-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 399.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H25N3O2
IUPAC Name
1-(10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-phenylmethoxypyridin-2-one
Canonical SMILES
CN1C2=C(CCCNC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)OCC5=CC=CC=C5
InChI
InChI=1S/C25H25N3O2/c1-27-23-14-19(9-10-22(23)21-8-5-12-26-16-24(21)27)28-13-11-20(15-25(28)29)30-17-18-6-3-2-4-7-18/h2-4,6-7,9-11,13-15,26H,5,8,12,16-17H2,1H3
InChIKey
BCAMBGJXPGJPAB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49869488
TTD ID
D04NIU

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.