Details of the Drug

General Information of Drug (ID: DMP93E2)

Drug Name

1-(4-aminosulfonylphenyl)-2-(4-pyridyl)acetylene

Synonyms

CHEMBL406989

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)

258.3

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H10N2O2S
IUPAC Name: 4-(2-pyridin-4-ylethynyl)benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1C#CC2=CC=NC=C2)S(=O)(=O)N
InChI: InChI=1S/C13H10N2O2S/c14-18(16,17)13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h3-10H,(H2,14,16,17)
InChIKey: WAURLAKEIUZSMJ-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	Synthesis and cyclooxygenase inhibitory activities of linear 1-(methanesulfonylphenyl or benzenesulfonamido)-2-(pyridyl)acetylene regioisomers. Bioorg Med Chem. 2008 Feb 15;16(4):1948-56.