iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2158

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-N-[4-(trifluoromethyl)phenyl]benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C21H18F3N3O3S/c1-13-11-18(12-14(2)20(13)28)26-25-16-7-9-19(10-8-16)31(29,30)27-17-5-3-15(4-6-17)21(22,23)24/h3-12,27-28H,1-2H3
  • InChiKey: 
    TXXXOOBUYYCCJA-UHFFFAOYSA-N

External links


136174618

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 14

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.15 cancer Inhibition
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 6.47
TPSA 91.12
RB 5
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm401334s Compound 14 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 4.97
10.1021/jm401334s Compound 14 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.15
Ta Structure Name Drugbank ID
0.6260 Sulfasalazine DB00795
0.4741 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.4526 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4462 TO-901317 DB07080
0.4404 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB07667
0.4380 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide DB08609
0.4348 Sulfapyridine DB00891
0.4312 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08181
0.4275 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID DB07746
0.4219 Belinostat DB05015
0.4175 Sulfacetamide DB00634
0.4167 Olsalazine DB01250
0.4160 Sulfanitran DB11463
0.4133 Sivelestat DB12863
0.4103 Sulfabenzamide DB09355