iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2180

Identifiers

  • Canonical SMILES: 
    Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)NCc2ccc(cc2)C(F)(F)F)c(N)cc1O
  • IUPAC name: 
    4-[2-(2-amino-4-hydroxy-5-methylphenyl)diazen-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C21H19F3N4O3S/c1-13-10-19(18(25)11-20(13)29)28-27-16-6-8-17(9-7-16)32(30,31)26-12-14-2-4-15(5-3-14)21(22,23)24/h2-11,26,29H,12,25H2,1H3
  • InChiKey: 
    GPIHVSHWLRRCHX-UHFFFAOYSA-N

External links


136226517

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 36

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 464.11 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 5.19
TPSA 117.14
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
0.5652 Sulfabenzamide DB09355
0.5000 Sulfasalazine DB00795
0.4793 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4715 Saccharin DB12418
0.4375 Sulfacetamide DB00634
0.4304 Evatanepag DB12022
0.4207 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4101 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4000 Taprenepag DB12623
0.3933 CGS-27023 DB07556
0.3925 WAY-151693 DB02071
0.3889 Sulfadicramide DB13214
0.3876 Probenecid DB01032
0.3869 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.3867 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986