Details of the Drug

General Information of Drug (ID: DMWA6G1)

Drug Name

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

Synonyms

CHEMBL265444

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)

1.5

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-2-ylethynyl)benzenesulfonamide
Canonical SMILES: C1=CC=NC(=C1)C#CC2=CC=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C13H10N2O2S/c14-18(16,17)13-8-5-11(6-9-13)4-7-12-3-1-2-10-15-12/h1-3,5-6,8-10H,(H2,14,16,17)
InChIKey: GZRBQSAJFPOMOT-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	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.