iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2149

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)NC(c1ccccc1)C(F)(F)F
  • IUPAC name: 
    4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-N-(2,2,2-trifluoro-1-phenylethyl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C22H20F3N3O3S/c1-14-12-18(13-15(2)20(14)29)27-26-17-8-10-19(11-9-17)32(30,31)28-21(22(23,24)25)16-6-4-3-5-7-16/h3-13,21,28-29H,1-2H3
  • InChiKey: 
    XDFDLEALOQAOOB-UHFFFAOYSA-N

External links


168317767

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 5

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 463.12 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.67
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
0.5470 Sulfabenzamide DB09355
0.4890 TO-901317 DB07080
0.4870 Sulfasalazine DB00795
0.4754 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4645 Evatanepag DB12022
0.4560 Saccharin DB12418
0.4336 Sulfacetamide DB00634
0.4315 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4173 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4076 Inhibitor Idd 384 DB01689
0.3968 Sulfadicramide DB13214
0.3949 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07798
0.3936 Repinotan DB06506
0.3929 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3911 CGS-27023 DB07556