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]
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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

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]

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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.