Details of the Drug

General Information of Drug (ID: DMZSQ04)

Drug Name

4-(4-methyl-benzylideneamino)-benzenesulfonamide

Synonyms

CHEMBL429915; AC1LEQSK; SCHEMBL5312741; SOHFVFXITPDEDK-UHFFFAOYSA-N; ZINC95919525; ZINC18036434; BDBM50371763; ZINC253618240; AKOS016038193; AKOS003632590; MCULE-3900521489; ST009696; N-(4-Methylbenzylidene)-4-sulfamoylaniline; J3.552.121F; 4-[[(E)-4-Methylbenzylidene]amino]benzenesulfonamide; 4-[(4-methylphenyl)methylideneamino]benzenesulfonamide; 4-[(1E)-2-(4-methylphenyl)-1-azavinyl]benzenesulfonamide

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)

274.34

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H14N2O2S
IUPAC Name: 4-[(4-methylphenyl)methylideneamino]benzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)C=NC2=CC=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C14H14N2O2S/c1-11-2-4-12(5-3-11)10-16-13-6-8-14(9-7-13)19(15,17)18/h2-10H,1H3,(H2,15,17,18)
InChIKey: SOHFVFXITPDEDK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 690836
TTD ID: D0F3UR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Selective COX-2 inhibitors. Part 2: synthesis and biological evaluation of 4-benzylideneamino- and 4-phenyliminomethyl-benzenesulfonamides. Bioorg Med Chem. 2008 Mar 1;16(5):2697-706.