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]
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]
Molecular Interaction Atlas (MIA) 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) 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.