Details of the Drug

General Information of Drug (ID: DMYO2GP)

Drug Name

4-Ethyl-5-piperidin-4-yl-isoxazol-3-ol

Synonyms

CHEMBL143993; 439944-80-6; 3(2H)-Isoxazolone, 4-ethyl-5-(4-piperidinyl)-; CHEMBL543365; 4-ethyl-5-piperidin-4-yl-isoxazol-3-ol; CTK1C8002; DTXSID50445689; BDBM50113809; AKOS030538897; AKOS015904779; 4-ethyl-5-(4-piperidinyl)-3-isoxazolol; 4-Ethyl-5-(4-piperidinyl)isoxazole-3-ol; I14-23452; 4-Ethyl-5-piperidin-4-yl-isoxazol-3-ol

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)

196.25

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H16N2O2
IUPAC Name: 4-ethyl-5-piperidin-4-yl-1,2-oxazol-3-one
Canonical SMILES: CCC1=C(ONC1=O)C2CCNCC2
InChI: InChI=1S/C10H16N2O2/c1-2-8-9(14-12-10(8)13)7-3-5-11-6-4-7/h7,11H,2-6H2,1H3,(H,12,13)
InChIKey: NKLHMQIBLBZVKZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10845560
CAS Number: 439944-80-6
TTD ID: D0J5TL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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	A novel class of potent 3-isoxazolol GABA(A) antagonists: design, synthesis, and pharmacology. J Med Chem. 2000 Dec 28;43(26):4930-3.