Details of the Drug

General Information of Drug (ID: DMRUX93)

Drug Name
3-carboxy-6-ethyl-4-quinolone
Synonyms
6-ethyl-4-hydroxyquinoline-3-carboxylic acid; 6-Ethyl-4-hydroxy-quinoline-3-carboxylic acid; 103802-41-1; 35128-00-8; 111185-85-4; BAS 02168017; CBMicro_031482; AC1LF0Z6; Cambridge id 6145909; Oprea1_555463; Oprea1_768752; SCHEMBL396402; CHEMBL206122; 3-Quinolinecarboxylic acid, 6-ethyl-1,4-dihydro-4-oxo-; SCHEMBL10032038; CTK6D1895; CTK8F7130; DTXSID70352225; MolPort-000-653-081; MolPort-015-116-184; ZINC3677328; STL229952; 1251AE; SBB015438; AKOS000273237; AKOS009582526; CCG-108136; AB11572; MCULE-1628369792; OR309458
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) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H11NO3
IUPAC Name
6-ethyl-4-oxo-1H-quinoline-3-carboxylic acid
Canonical SMILES
CCC1=CC2=C(C=C1)NC=C(C2=O)C(=O)O
InChI
InChI=1S/C12H11NO3/c1-2-7-3-4-10-8(5-7)11(14)9(6-13-10)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey
RESVKOSPFKHQBK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
721200
CAS Number
103802-41-1
TTD ID
D02FXS

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.