iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2179

Identifiers

  • Canonical SMILES: 
    Cc1cc(ccc1O)N=Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    4-[2-(4-hydroxy-3-methylphenyl)diazen-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C21H18F3N3O3S/c1-14-12-18(8-11-20(14)28)27-26-17-6-9-19(10-7-17)31(29,30)25-13-15-2-4-16(5-3-15)21(22,23)24/h2-12,25,28H,13H2,1H3
  • InChiKey: 
    RSPQAGQXUHEGEP-UHFFFAOYSA-N

External links


136226516

External search

Bibliography (1)

Publication Name
Zhang Guangtao, Plotnikov Alexander N., Rusinova Elena, Shen Tong, Morohashi Keita, Joshua Jennifer, Zeng Lei, Mujtaba Shiraz, Ohlmeyer Michael, Zhou Ming-Ming. . Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains Journal of Medicinal Chemistry. Compound 35

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 449.10 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.02
TPSA 91.12
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.5872 Sulfabenzamide DB09355
0.5137 Sulfasalazine DB00795
0.5088 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4872 Saccharin DB12418
0.4667 Sulfacetamide DB00634
0.4503 Evatanepag DB12022
0.4214 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4210 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4118 Sulfadicramide DB13214
0.4083 Taprenepag DB12623
0.4012 CGS-27023 DB07556
0.4000 AL5927 DB03526
0.4000 WAY-151693 DB02071
0.3958 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3942 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE) DB07363