Details of the Drug

General Information of Drug (ID: DMICRFQ)

Drug Name
6-benzyl-3-ethoxycarbonyl-4-quinolone
Synonyms
CHEMBL381059; 6-benzyl-3-ethoxycarbonyl-4-quinolone; SCHEMBL7728970; WQYYZNGOTUCWQX-UHFFFAOYSA-N; BDBM50185292; ZINC13685782; ethyl 6-benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylate; ethyl 6-benzyl-1,4-dihydro-4-oxoquinoline-3-carboxylate; 6-Benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid EthylEster
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) 307.3
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H17NO3
IUPAC Name
ethyl 6-benzyl-4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)CC3=CC=CC=C3
InChI
InChI=1S/C19H17NO3/c1-2-23-19(22)16-12-20-17-9-8-14(11-15(17)18(16)21)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,20,21)
InChIKey
WQYYZNGOTUCWQX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11529633
ChEBI ID
CHEMBL381059
TTD ID
D03LMR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Inhibitor [1]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
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References

1 4-quinolone derivatives: high-affinity ligands at the benzodiazepine site of brain GABA A receptors. synthesis, pharmacology, and pharmacophore mod... J Med Chem. 2006 Apr 20;49(8):2526-33.