Details of the Drug

General Information of Drug (ID: DMRJD75)

Drug Name
4-(4-fluoro-benzylideneamino)-benzenesulfonamide
Synonyms
CHEMBL427835; 4-[(4-fluorobenzylidene)amino]benzenesulfonamide; 4-{[(e)-(4-fluorophenyl)methylidene]amino}benzenesulfonamide; NSC720519; AC1L8N2R; SCHEMBL5311683; CTK7B9640; BKZPDMSMFWCHPI-UHFFFAOYSA-N; MolPort-003-705-944; ZINC18102137; BDBM50371768; ZINC95919526; AKOS001613042; ZINC253618202; AKOS016038195; NSC-720519; MCULE-4378033729; ST009698; KB-117288; N-(4-Fluorobenzylidene)-4-sulfamoylaniline; EU-0002043; SR-01000079257; SR-01000079257-1; 4-[(4-Fluoro-benzylidene)-amino]-benzenesulfonamide
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) 278.3
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H11FN2O2S
IUPAC Name
4-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
Canonical SMILES
C1=CC(=CC=C1C=NC2=CC=C(C=C2)S(=O)(=O)N)F
InChI
InChI=1S/C13H11FN2O2S/c14-11-3-1-10(2-4-11)9-16-12-5-7-13(8-6-12)19(15,17)18/h1-9H,(H2,15,17,18)
InChIKey
BKZPDMSMFWCHPI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
404324
TTD ID
D0X6RO

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.