Details of the Drug

General Information of Drug (ID: DMEV8WS)

Drug Name

5-(4-Methoxyphenyl)-4-p-tolyl-1,2-selenazole

Synonyms

CHEMBL452730; 5-(4-Methoxyphenyl)-4-p-tolyl-1,2-selenazole

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

328.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C17H15NOSe
IUPAC Name: 5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2-selenazole
Canonical SMILES: CC1=CC=C(C=C1)C2=C([Se]N=C2)C3=CC=C(C=C3)OC
InChI: InChI=1S/C17H15NOSe/c1-12-3-5-13(6-4-12)16-11-18-20-17(16)14-7-9-15(19-2)10-8-14/h3-11H,1-2H3
InChIKey: ZTXIFGCFDLCGKN-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	Investigations concerning the COX/5-LOX inhibiting and hydroxyl radical scavenging potencies of novel 4,5-diaryl isoselenazoles. Eur J Med Chem. 2008 Jun;43(6):1152-9.