Details of the Drug

General Information of Drug (ID: DM0MQHP)

Drug Name
6-bromo-3-ethoxycarbonyl-4-quinolone
Synonyms
ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate; 122794-99-4; 79607-23-1; ethyl 6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylate; 6-Bromo-4-hydroxyquinoline-3-carboxylic acid ethyl ester; Ethyl 6-bromo-4-hydroxy-3-quinolinecarboxylate; ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate; 6-bromo-4-hydroxy-quinoline-3-carboxylic acid ethyl ester; CHEMBL205257; 3-QUINOLINECARBOXYLIC ACID, 6-BROMO-4-HYDROXY-, ETHYL ESTER; 6-BROMO-4-HYDROXY-3-QUINOLINECARBOXYLIC ACID ETHYL ESTER; 3-Quinolinecarboxylic acid, 6-bromo-1,4-dihydro-
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) 296.12
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H10BrNO3
IUPAC Name
ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKey
IVZIOBTVAJBBAS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
689824
ChEBI ID
CHEMBL205257
CAS Number
122794-99-4
TTD ID
D01UAS
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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.