iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1697

Identifiers

  • Canonical SMILES: 
    COc1ccccc1NS(=O)(=O)c1ccc(NN=C(/C)c2ccccc2Br)c(c1)N(=O)=O
  • IUPAC name: 
    4-[(E)-2-[1-(2-bromophenyl)ethylidene]hydrazin-1-yl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
  • InChi: 
    InChI=1S/C21H19BrN4O5S/c1-14(16-7-3-4-8-17(16)22)23-24-18-12-11-15(13-20(18)26(27)28)32(29,30)25-19-9-5-6-10-21(19)31-2/h3-13,24-25H,1-2H3
  • InChiKey: 
    XCXBZMQZXKZSPX-UHFFFAOYSA-N

External links


4257193

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. 35

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 518.03 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.33
TPSA 125.61
RB 7
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23306052 35 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.22
23306052 35 PSIP1
O75475
Cellular assay MTT-assay MT-4 pEC50 (half maximal effective concentration, -log10) 4.92
Ta Structure Name Drugbank ID
0.4321 Sivifene DB05686
0.4038 Omipalisib DB12703
0.3955 Sulfaethoxypyridazine DB11462
0.3943 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.3859 Sulfadoxine DB01299
0.3851 Sulfamethoxypyridazine DB13773
0.3807 Vidupiprant DB12272
0.3797 Sulfasalazine DB00795
0.3743 Sulfachlorpyridazine DB11461
0.3706 TO-901317 DB07080
0.3681 ABT-751 DB12254
0.3674 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide DB02259
0.3670 Sivelestat DB12863
0.3663 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID DB07309
0.3621 Bosentan DB00559