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]
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
PubChem CID
11616547
CAS Number
88960-40-1
TTD ID
D0CR6M

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.