Details of the Drug

General Information of Drug (ID: DMK1ZF2)

Drug Name

4-(5-(4-Hydroxyphenyl)isothiazol-4-yl)phenol

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)

269.3

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H11NO2S
IUPAC Name: 4-[5-(4-hydroxyphenyl)-1,2-thiazol-4-yl]phenol
Canonical SMILES: C1=CC(=CC=C1C2=C(SN=C2)C3=CC=C(C=C3)O)O
InChI: InChI=1S/C15H11NO2S/c17-12-5-1-10(2-6-12)14-9-16-19-15(14)11-3-7-13(18)8-4-11/h1-9,17-18H
InChIKey: OCBISDMDUBGFSN-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.