Details of the Drug

General Information of Drug (ID: DMM86YK)

Drug Name

4-(4-nitro-benzylideneamino)-benzenesulfonamide

Synonyms

CHEMBL255175; 66667-60-5; 4-[(1E)-2-(4-nitrophenyl)-1-azavinyl]benzenesulfonamide; AC1LBU0E; 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide; SCHEMBL12416808; CTK5I3043; CTK1J4461; DTXSID10340363; IJEQJCKQAKELNC-OQLLNIDSSA-N; MolPort-001-818-097; ZINC131032; BDBM50371746; STK790732; SBB006116; AKOS001719928; MCULE-1611993564; MCULE-9098092341; ST016439; EU-0084260; 4-(4-Nitrobenzylideneamino)Benzenesulfonamide; 4-[(4-Nitrobenzylidene)amino]benzenesulfonamide; Benzenesulfonamide, 4-(4-nitrobenzylidenamino)-

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)

305.31

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H11N3O4S
IUPAC Name: 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1C=NC2=CC=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
InChI: InChI=1S/C13H11N3O4S/c14-21(19,20)13-7-3-11(4-8-13)15-9-10-1-5-12(6-2-10)16(17)18/h1-9H,(H2,14,19,20)
InChIKey: IJEQJCKQAKELNC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 564225
CAS Number: 66667-60-5
TTD ID: D03FXI

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

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

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.