Details of the Drug

General Information of Drug (ID: DMD6PMZ)

Drug Name

3-butoxycarbonyl-6-ethyl-4-quinolone

Synonyms

CHEMBL206591

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)

273.33

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H19NO3
IUPAC Name: butyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES: CCCCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)CC
InChI: InChI=1S/C16H19NO3/c1-3-5-8-20-16(19)13-10-17-14-7-6-11(4-2)9-12(14)15(13)18/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)
InChIKey: CJTBJWFADVNZQZ-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.