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]
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
PubChem CID
16203494
ChEBI ID
CHEMBL223324
TTD ID
D02XUD
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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]
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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.