Details of the Drug

General Information of Drug (ID: DMZDIRQ)

Drug Name
PMID25522065-Compound-34
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 505.7
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H35N5O2S
IUPAC Name
N-[3-[1-[3-(1-oxo-4-thiomorpholin-4-ylphthalazin-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)N5CCSCC5
InChI
InChI=1S/C28H35N5O2S/c1-21(34)29-24-7-4-6-23(20-24)22-10-14-31(15-11-22)12-5-13-33-28(35)26-9-3-2-8-25(26)27(30-33)32-16-18-36-19-17-32/h2-4,6-9,20,22H,5,10-19H2,1H3,(H,29,34)
InChIKey
XXBGKRFICBGOCH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71727344
TTD ID
D01RQE

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.