iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2169

Identifiers

  • Canonical SMILES: 
    Oc1c(Br)cc(cc1Br)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(3,5-dibromo-4-hydroxyphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C17H12Br2N4O3S/c18-14-9-12(10-15(19)17(14)24)22-21-11-4-6-13(7-5-11)27(25,26)23-16-3-1-2-8-20-16/h1-10,24H,(H,20,23)
  • InChiKey: 
    FSXCIDJKULZKSB-UHFFFAOYSA-N

External links


136174601

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 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.28 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 509.90 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.48
TPSA 104.04
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 25 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 6.28
10.1021/jm401334s Compound 25 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.37
Ta Structure Name Drugbank ID
0.7121 Sulfasalazine DB00795
0.6952 Sulfapyridine DB00891
0.5238 Sulfaquinoxaline DB11464
0.5133 Sulfadiazine DB00359
0.5041 Sulfameter DB06821
0.5037 Sulfachlorpyridazine DB11461
0.4874 Sulfaperin DB13320
0.4823 Sulfamethoxypyridazine DB13773
0.4762 ABT-751 DB12254
0.4737 Sulfabromomethazine DB11547
0.4726 Sulfaethoxypyridazine DB11462
0.4724 Sulfamethazine DB01582
0.4615 Chlorsulfaquinoxaline DB12921
0.4570 Sulfadimethoxine DB06150
0.4567 Sulfamerazine DB01581