iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1696

Identifiers

  • Canonical SMILES: 
    CC(=N/Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1ccccc1)c1cc(O)ccc1O
  • IUPAC name: 
    4-[(E)-2-[1-(2,5-dihydroxyphenyl)ethylidene]hydrazin-1-yl]-3-nitro-N-phenylbenzenesulfonamide
  • InChi: 
    InChI=1S/C20H18N4O6S/c1-13(17-11-15(25)7-10-20(17)26)21-22-18-9-8-16(12-19(18)24(27)28)31(29,30)23-14-5-3-2-4-6-14/h2-12,22-23,25-26H,1H3
  • InChiKey: 
    KRYPLSSHPYCPNV-UHFFFAOYSA-N

External links


135931232

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 34

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.89 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 442.09 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 4.12
TPSA 156.84
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23306052 34 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.89
Ta Structure Name Drugbank ID
0.4600 Sivifene DB05686
0.4162 Sulfasalazine DB00795
0.4000 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.3924 TO-901317 DB07080
0.3922 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.3875 Sulfachlorpyridazine DB11461
0.3873 Sulfapyridine DB00891
0.3841 Sulfanitran DB11463
0.3810 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.3771 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE DB07508
0.3765 Sulfaethoxypyridazine DB11462
0.3750 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.3687 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.3669 Sulfaphenazole DB06729
0.3667 N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide DB07670