Details of the Drug

General Information of Drug (ID: DMI39QT)

Drug Name
4,5-Bis(4-methoxyphenyl)-3H-1,2-dithiol-3-one
Synonyms CHEMBL490292; 4,5-Bis(4-methoxyphenyl)-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) 330.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H14O3S2
IUPAC Name
4,5-bis(4-methoxyphenyl)dithiol-3-one
Canonical SMILES
COC1=CC=C(C=C1)C2=C(SSC2=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H14O3S2/c1-19-13-7-3-11(4-8-13)15-16(21-22-17(15)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKey
HXHFMMHFTDDRIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13015959
ChEBI ID
CHEMBL490292
TTD ID
D0X4LI
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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]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
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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 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
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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.