Details of the Drug

General Information of Drug (ID: DM3UE42)

Drug Name
4-arylphthalazin-1(2H)-3,4-Di-F
Synonyms CHEMBL1934835; 4-arylphthalazin-1(2H)-3,4-Di-F; GTPL7753; BDBM50360858
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 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
D0AT5N

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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 4-arylphthalazin-1(2H)-one derivatives as potent antagonists of the melanin concentrating hormone receptor 1 (MCH-R1). Bioorg Med Chem Lett. 2012 Jan 1;22(1):427-30.