Details of the Drug

General Information of Drug (ID: DM4HRIX)

Drug Name

6-bromo-3-ethoxycarbonyl-2-methyl-4-quinolone

Synonyms

CHEMBL206762; 88960-40-1; 3-Quinolinecarboxylic acid, 6-bromo-4-hydroxy-2-methyl-, ethyl ester; ACMC-20lfhk; CTK3A4318; DTXSID10469528

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)

310.14

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H12BrNO3
IUPAC Name: ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(NC2=C(C1=O)C=C(C=C2)Br)C
InChI: InChI=1S/C13H12BrNO3/c1-3-18-13(17)11-7(2)15-10-5-4-8(14)6-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey: OWQFPNVJMALXNK-UHFFFAOYSA-N

Cross-matching ID

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]

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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.