Details of the Drug

General Information of Drug (ID: DMEIA3L)

Drug Name
4-Naphthalen-1-yl-5-piperidin-4-yl-isoxazol-3-ol
Synonyms CHEMBL370714; 4-Naphthalen-1-yl-5-piperidin-4-yl-isoxazol-3-ol; BDBM50159229
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) 294.3
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H18N2O2
IUPAC Name
4-naphthalen-1-yl-5-piperidin-4-yl-1,2-oxazol-3-one
Canonical SMILES
C1CNCCC1C2=C(C(=O)NO2)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C18H18N2O2/c21-18-16(17(22-20-18)13-8-10-19-11-9-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,19H,8-11H2,(H,20,21)
InChIKey
WDMOSRJVOUIQMD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11303367
ChEBI ID
CHEMBL370714
TTD ID
D0I4HT
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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 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.