Details of the Drug

General Information of Drug (ID: DM5H3YA)

Drug Name
PMID25522065-Compound-32
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 516.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H30F2N4O2
IUPAC Name
N-[3-[1-[3-[4-(3,4-difluorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
Canonical SMILES
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCN3C(=O)C4=CC=CC=C4C(=N3)C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C30H30F2N4O2/c1-20(37)33-24-7-4-6-22(18-24)21-12-16-35(17-13-21)14-5-15-36-30(38)26-9-3-2-8-25(26)29(34-36)23-10-11-27(31)28(32)19-23/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,33,37)
InChIKey
YVVMAGRTTSOPEO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56835134
TTD ID
D0V3OD

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.