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
TTD ID
D0YS9E

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.