Details of the Drug

General Information of Drug (ID: DMZ18OJ)

Drug Name
4-benzyl-5-(4-piperidyl)isothiazol-3-ol
Synonyms CHEMBL203718; 4-benzyl-5-(4-piperidyl)isothiazol-3-ol
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) 274.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H18N2OS
IUPAC Name
4-benzyl-5-piperidin-4-yl-1,2-thiazol-3-one
Canonical SMILES
C1CNCCC1C2=C(C(=O)NS2)CC3=CC=CC=C3
InChI
InChI=1S/C15H18N2OS/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
VUKNNEXTWWCNCW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11515916
ChEBI ID
CHEMBL203718
TTD ID
D09AVL
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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 gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Potent 4-arylalkyl-substituted 3-isothiazolol GABA(A) competitive/noncompetitive antagonists: synthesis and pharmacology. J Med Chem. 2006 Feb 23;49(4):1388-96.