Details of the Drug

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]
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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

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.