General Information of Drug (ID: DMVDF9Q)

Drug Name
4-(4-Chlorophenyl)-5-p-tolyl-3H-1,2-dithiol-3-one
Synonyms CHEMBL504541; 4-(4-Chlorophenyl)-5-p-tolyl-3H-1,2-dithiol-3-one
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) 318.8
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H11ClOS2
IUPAC Name
4-(4-chlorophenyl)-5-(4-methylphenyl)dithiol-3-one
Canonical SMILES
CC1=CC=C(C=C1)C2=C(C(=O)SS2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClOS2/c1-10-2-4-12(5-3-10)15-14(16(18)20-19-15)11-6-8-13(17)9-7-11/h2-9H,1H3
InChIKey
NLGIFTIQVVCDPR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44564004
TTD ID
D0G7RA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Diaryl-dithiolanes and -isothiazoles: COX-1/COX-2 and 5-LOX-inhibitory, *OH scavenging and anti-adhesive activities. Bioorg Med Chem. 2009 Jan 15;17(2):558-68.