Details of the Drug

General Information of Drug (ID: DMRF2Q8)

Drug Name

3-butoxycarbonyl-4-quinolone

Synonyms

CHEMBL205456; AKOS017354707; 4-Hydroxyquinoline-3-carboxylic acid butyl ester

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)

245.27

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H15NO3
IUPAC Name: butyl 4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES: CCCCOC(=O)C1=CNC2=CC=CC=C2C1=O
InChI: InChI=1S/C14H15NO3/c1-2-3-8-18-14(17)11-9-15-12-7-5-4-6-10(12)13(11)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)
InChIKey: LKWHYYPRQAIKDW-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.