Details of the Drug

General Information of Drug (ID: DM1JAFV)

Drug Name
PMID25522065-Compound-35
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 506.6
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H30N4O3
IUPAC Name
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]ethyl]-5-(4-cyanophenyl)-1-benzofuran-2-carboxamide
Canonical SMILES
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCNC(=O)C3=CC4=C(O3)C=CC(=C4)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C31H30N4O3/c1-21(36)34-28-4-2-3-25(18-28)24-11-14-35(15-12-24)16-13-33-31(37)30-19-27-17-26(9-10-29(27)38-30)23-7-5-22(20-32)6-8-23/h2-10,17-19,24H,11-16H2,1H3,(H,33,37)(H,34,36)
InChIKey
FYWPSNHXRLJIKV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70675668
TTD ID
D0S2ED

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.