Details of the Drug

General Information of Drug (ID: DMESU53)

Drug Name

6-ethyl-3-(2-methylbutoxycarbonyl)-4-quinolone

Synonyms

CHEMBL377719

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)

287.35

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H21NO3
IUPAC Name: 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES: CCC1=CC2=C(C=C1)NC=C(C2=O)C(=O)OCC(C)CC
InChI: InChI=1S/C17H21NO3/c1-4-11(3)10-21-17(20)14-9-18-15-7-6-12(5-2)8-13(15)16(14)19/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)
InChIKey: CXKHROTTYJSKQI-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]

------------------------------------------------------------------------------------

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.