Details of the Drug

General Information of Drug (ID: DMLW651)

Drug Name

4-amino-N-p-tolylbenzenesulfonamide

Synonyms

4-Amino-N-(4-methylphenyl)benzenesulfonamide; 16803-95-5; 4-Amino-N-(p-tolyl)benzenesulfonamide; QXIZWXNTAVXJNC-UHFFFAOYSA-N; Benzenesulfonamide, 4-amino-N-(4-methylphenyl)-; AC1LC9K2; Oprea1_140477; CHEMBL389286; SCHEMBL2240008; CTK0E5316; DTXSID50341293; MolPort-002-788-929; ZINC265634; ALBB-005339; ZX-AN005271; BBL008295; STK288097; 4-Amino-N-p-tolyl-benzenesulfonamide; AKOS000151276; MCULE-6336197788; SEL11434898; TR-041978; TR-058746; AB0221486; ST45130422; R4223; EU-0099855; [(4-aminophenyl)sulfonyl](4-methylphenyl)amine

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)

262.33

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H14N2O2S
IUPAC Name: 4-amino-N-(4-methylphenyl)benzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
InChI: InChI=1S/C13H14N2O2S/c1-10-2-6-12(7-3-10)15-18(16,17)13-8-4-11(14)5-9-13/h2-9,15H,14H2,1H3
InChIKey: QXIZWXNTAVXJNC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 572102
CAS Number: 16803-95-5
TTD ID: D04ORY

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)

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 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Analgesic agents without gastric damage: design and synthesis of structurally simple benzenesulfonanilide-type cyclooxygenase-1-selective inhibitors. Bioorg Med Chem. 2007 Jan 15;15(2):1014-21.