iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2170

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1C(F)(F)F)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-{2-[4-hydroxy-3-(trifluoromethyl)phenyl]diazen-1-yl}-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C18H13F3N4O3S/c19-18(20,21)15-11-13(6-9-16(15)26)24-23-12-4-7-14(8-5-12)29(27,28)25-17-3-1-2-10-22-17/h1-11,26H,(H,22,25)
  • InChiKey: 
    ISBRQZZVZNNMKS-UHFFFAOYSA-N

External links


136174600

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 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 422.07 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.82
TPSA 104.04
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 26 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.02
10.1021/jm401334s Compound 26 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.17
Ta Structure Name Drugbank ID
0.7879 Sulfasalazine DB00795
0.6348 Sulfapyridine DB00891
0.4853 Sulfaquinoxaline DB11464
0.4841 Sulfaperin DB13320
0.4715 Sulfadiazine DB00359
0.4702 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4702 Sulfamethazine DB01582
0.4662 Sulfameter DB06821
0.4589 Sulfachlorpyridazine DB11461
0.4571 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4552 Sulfamerazine DB01581
0.4516 Sulfaethoxypyridazine DB11462
0.4503 Sulfamethoxypyridazine DB13773
0.4483 Elismetrep DB15287
0.4459 ABT-751 DB12254