Details of the Drug

General Information of Drug (ID: DMY4VOI)

Drug Name
3-ethoxycarbonyl-4-quinolone
Synonyms
ethyl 4-hydroxyquinoline-3-carboxylate; 26892-90-0; 52980-28-6; 4-Hydroxyquinoline-3-carboxylic acid ethyl ester; Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate; Ethyl 4-oxo-1,4-dihydro-3-quinolinecarboxylate; ethyl 1,4-dihydro-4-oxoquinoline-3-carboxylate; 3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-, ethyl ester; ethyl 4-oxohydroquinoline-3-carboxylate; ethyl 4-oxo-1H-quinoline-3-carboxylate; 4-HYDROXY-QUINOLINE-3-CARBOXYLIC ACID METHYL ESTER; 4-Oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester
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) 217.22
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H11NO3
IUPAC Name
ethyl 4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES
CCOC(=O)C1=CNC2=CC=CC=C2C1=O
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChIKey
YBEOYBKKSWUSBR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
220876
ChEBI ID
CHEMBL382363
CAS Number
52980-28-6
TTD ID
D09AYK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.