Details of the Drug

General Information of Drug (ID: DMODVGN)

Drug Name

4-(4-Chlorophenyl)-5-(4-methoxyphenyl)isothiazole

Synonyms

CHEMBL522624; 4-(4-Chlorophenyl)-5-(4-methoxyphenyl)isothiazole

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)

301.8

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H12ClNOS
IUPAC Name: 4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2-thiazole
Canonical SMILES: COC1=CC=C(C=C1)C2=C(C=NS2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H12ClNOS/c1-19-14-8-4-12(5-9-14)16-15(10-18-20-16)11-2-6-13(17)7-3-11/h2-10H,1H3
InChIKey: OORIOMOWZWWCHX-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.