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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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

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)

MIA Detail

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.