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]
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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]

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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.