Details of the Drug

General Information of Drug (ID: DMENLFY)

Drug Name

4,5-Bis(4-chlorophenyl)isothiazole

Synonyms

4,5-Bis(4-chlorophenyl)isothiazole; CHEMBL491088

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): 1

Molecular Weight (mw)

306.2

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H9Cl2NS
IUPAC Name: 4,5-bis(4-chlorophenyl)-1,2-thiazole
Canonical SMILES: C1=CC(=CC=C1C2=C(SN=C2)C3=CC=C(C=C3)Cl)Cl
InChI: InChI=1S/C15H9Cl2NS/c16-12-5-1-10(2-6-12)14-9-18-19-15(14)11-3-7-13(17)8-4-11/h1-9H
InChIKey: FCOMTKBRAKMDNZ-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]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_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 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

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.