Details of the Drug

General Information of Drug (ID: DM7E4JU)

Drug Name
4-Phenyl-5-piperidin-4-yl-isoxazol-3-ol
Synonyms 4-phenyl-5-(4-piperidyl)-3-isoxazolol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 244.29
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H16N2O2
IUPAC Name
4-phenyl-5-piperidin-4-yl-1,2-oxazol-3-one
Canonical SMILES
C1CNCCC1C2=C(C(=O)NO2)C3=CC=CC=C3
InChI
InChI=1S/C14H16N2O2/c17-14-12(10-4-2-1-3-5-10)13(18-16-14)11-6-8-15-9-7-11/h1-5,11,15H,6-9H2,(H,16,17)
InChIKey
QTEBXBALJGPXEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11404581
ChEBI ID
CHEMBL195164
TTD ID
D0YS9E
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Potent 4-aryl- or 4-arylalkyl-substituted 3-isoxazolol GABA(A) antagonists: synthesis, pharmacology, and molecular modeling. J Med Chem. 2005 Jan 27;48(2):427-39.
2 4-aryl-5-(4-piperidyl)-3-isoxazolol GABAA antagonists: synthesis, pharmacology, and structure-activity relationships. J Med Chem. 2007 Apr 19;50(8):1988-92.