Details of the Drug

General Information of Drug (ID: DM1T95Y)

Drug Name

4-(biphenyl-3-yl)-5-(piperidin-4-yl)isoxazol-3-ol

Synonyms

CHEMBL223324; 4-(biphenyl-3-yl)-5-(piperidin-4-yl)isoxazol-3-ol; BDBM50208721; J3.502.571E

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)

320.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H20N2O2
IUPAC Name: 4-(3-phenylphenyl)-5-piperidin-4-yl-1,2-oxazol-3-one
Canonical SMILES: C1CNCCC1C2=C(C(=O)NO2)C3=CC=CC(=C3)C4=CC=CC=C4
InChI: InChI=1S/C20H20N2O2/c23-20-18(19(24-22-20)15-9-11-21-12-10-15)17-8-4-7-16(13-17)14-5-2-1-3-6-14/h1-8,13,15,21H,9-12H2,(H,22,23)
InChIKey: KLKHVLINJXRNBG-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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel 4-(piperidin-4-yl)-1-hydroxypyrazoles as gamma-aminobutyric acid(A) receptor ligands: synthesis, pharmacology, and structure-activity relatio... J Med Chem. 2010 Apr 22;53(8):3417-21.