Details of the Drug

General Information of Drug (ID: DMLEUP2)

Drug Name
6-ethyl-3-(2-ethylbutoxycarbonyl)-4-quinolone
Synonyms CHEMBL383080
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) 301.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H23NO3
IUPAC Name
2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
Canonical SMILES
CCC1=CC2=C(C=C1)NC=C(C2=O)C(=O)OCC(CC)CC
InChI
InChI=1S/C18H23NO3/c1-4-12(5-2)11-22-18(21)15-10-19-16-8-7-13(6-3)9-14(16)17(15)20/h7-10,12H,4-6,11H2,1-3H3,(H,19,20)
InChIKey
ANYBYQLGVQJDTI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11580305
TTD ID
D0M0ZX

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.