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]
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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
CAS Number: 122794-99-4
TTD ID: D01UAS

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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Molecular Interaction Atlas (MIA)

MIA Detail

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.