iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2178

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(3,4-dihydroxyphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C17H14N4O4S/c22-15-9-6-13(11-16(15)23)20-19-12-4-7-14(8-5-12)26(24,25)21-17-3-1-2-10-18-17/h1-11,22-23H,(H,18,21)
  • InChiKey: 
    CBORMFPBQPCDNJ-UHFFFAOYSA-N

External links


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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 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.41 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 370.07 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.64
TPSA 121.44
RB 4
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 34 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.34
10.1021/jm401334s Compound 34 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.41
Ta Structure Name Drugbank ID
0.7460 Sulfasalazine DB00795
0.7374 Sulfapyridine DB00891
0.5500 Sulfaquinoxaline DB11464
0.5421 Sulfadiazine DB00359
0.5299 Sulfameter DB06821
0.5271 Sulfachlorpyridazine DB11461
0.5149 Sulfamethoxypyridazine DB13773
0.5133 Sulfaperin DB13320
0.5036 Sulfaethoxypyridazine DB11462
0.4964 ABT-751 DB12254
0.4959 Sulfamethazine DB01582
0.4818 Chlorsulfaquinoxaline DB12921
0.4793 Sulfamerazine DB01581
0.4714 Sulfaphenazole DB06729
0.4638 Sulfametopyrazine DB00664