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
CAS Number
52980-28-6
TTD ID
D09AYK

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.