Details of the Drug

General Information of Drug (ID: DMJB7SE)

Drug Name

N-(3-phenylamino-4-pyridinyl)methanesulfonamide

Synonyms

N-(3-phenylamino-4-pyridinyl)methanesulfonamide; CHEMBL1079877; BDBM50311367

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)

263.32

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H13N3O2S
IUPAC Name: N-(3-anilinopyridin-4-yl)methanesulfonamide
Canonical SMILES: CS(=O)(=O)NC1=C(C=NC=C1)NC2=CC=CC=C2
InChI: InChI=1S/C12H13N3O2S/c1-18(16,17)15-11-7-8-13-9-12(11)14-10-5-3-2-4-6-10/h2-9,14H,1H3,(H,13,15)
InChIKey: QOJPQADRTOBBQV-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	Pyridine analogues of nimesulide: design, synthesis, and in vitro and in vivo pharmacological evaluation as promising cyclooxygenase 1 and 2 inhibi... J Med Chem. 2009 Oct 8;52(19):5864-71.