Details of the Drug

General Information of Drug (ID: DMNISGE)

Drug Name
PMID25522065-Compound-36
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 532.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H32N4O3
IUPAC Name
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]ethyl]-5-pyridin-4-ylbenzo[g][1]benzofuran-2-carboxamide
Canonical SMILES
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCNC(=O)C3=CC4=C(O3)C5=CC=CC=C5C(=C4)C6=CC=NC=C6
InChI
InChI=1S/C33H32N4O3/c1-22(38)36-27-6-4-5-25(19-27)23-11-16-37(17-12-23)18-15-35-33(39)31-21-26-20-30(24-9-13-34-14-10-24)28-7-2-3-8-29(28)32(26)40-31/h2-10,13-14,19-21,23H,11-12,15-18H2,1H3,(H,35,39)(H,36,38)
InChIKey
KFXQNHZULSOCEW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72715352
TTD ID
D09UGQ

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.