Details of the Drug

General Information of Drug (ID: DMHXRQL)

Drug Name
3-benzoyl-1-pentyl-1,4-dihydroquinolin-4-one
Synonyms CHEMBL237166; 3-benzoyl-1-pentyl-1,4-dihydroquinolin-4-one; BDBM50224060
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.4
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H21NO2
IUPAC Name
3-benzoyl-1-pentylquinolin-4-one
Canonical SMILES
CCCCCN1C=C(C(=O)C2=CC=CC=C21)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H21NO2/c1-2-3-9-14-22-15-18(20(23)16-10-5-4-6-11-16)21(24)17-12-7-8-13-19(17)22/h4-8,10-13,15H,2-3,9,14H2,1H3
InChIKey
IEVKXDBTVSPAJD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44436068
TTD ID
D08JFL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Inhibitor [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
Cannabinoid receptor 2 (CB2) DTT CNR2 3.82E-02 -0.43 -1.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacomodulations around the 4-oxo-1,4-dihydroquinoline-3-carboxamides, a class of potent CB2-selective cannabinoid receptor ligands: consequence... J Med Chem. 2007 Nov 1;50(22):5471-84.