Details of the Drug

General Information of Drug (ID: DMA4CZK)

• Drug Name: 4-Benzyl-5-piperidin-4-yl-isoxazol-3-ol
• Synonyms: CHEMBL144364; CHEMBL542896; 439944-86-2; CTK1C8001; DTXSID40440825; ZINC13473970; BDBM50113808; AKOS030538866; 4-Benzyl-5-(4-piperidinyl)isoxazole-3-ol; 3(2H)-Isoxazolone, 4-(phenylmethyl)-5-(4-piperidinyl)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 258.32
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C15H18N2O2
  IUPAC Name: 4-benzyl-5-piperidin-4-yl-1,2-oxazol-3-one
  Canonical SMILES: C1CNCCC1C2=C(C(=O)NO2)CC3=CC=CC=C3
  InChI: InChI=1S/C15H18N2O2/c18-15-13(10-11-4-2-1-3-5-11)14(19-17-15)12-6-8-16-9-7-12/h1-5,12,16H,6-10H2,(H,17,18)
  InChIKey: UQASDRGKIOGECB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10491441
  CAS Number: 439944-86-2
  TTD ID: D0ER0L
• 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	[1]

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.