Details of the Drug

General Information of Drug (ID: DM03BQD)

Drug Name
4-(benzylideneamino)benzenesulfonamide
Synonyms 4-benzylideneamino-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) 260.31
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H12N2O2S
IUPAC Name
4-(benzylideneamino)benzenesulfonamide
Canonical SMILES
C1=CC=C(C=C1)C=NC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C13H12N2O2S/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-10H,(H2,14,16,17)
InChIKey
OPUFYXLEFFRGSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
308405
CAS Number
5877-53-2
TTD ID
D0S2II

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [2]
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.
2 Carbonic anhydrase II-induced selection of inhibitors from a dynamic combinatorial library of Schiff's bases. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6014-7.