Details of the Drug

General Information of Drug (ID: DMPW145)

Drug Name

4,5-Bis(4-methoxyphenyl)-3H-1,2-dithiole-3-thione

Synonyms

CHEMBL489899; 4,5-Bis(4-methoxyphenyl)-3H-1,2-dithiole-3-thione

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)

346.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H14O2S3
IUPAC Name: 4,5-bis(4-methoxyphenyl)dithiole-3-thione
Canonical SMILES: COC1=CC=C(C=C1)C2=C(SSC2=S)C3=CC=C(C=C3)OC
InChI: InChI=1S/C17H14O2S3/c1-18-13-7-3-11(4-8-13)15-16(21-22-17(15)20)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3
InChIKey: CLEJIKNYKPUJCS-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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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.