iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2174

Identifiers

  • Canonical SMILES: 
    COc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O
  • IUPAC name: 
    4-[2-(2-amino-4-hydroxy-5-methoxyphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C18H17N5O4S/c1-27-17-11-15(14(19)10-16(17)24)22-21-12-5-7-13(8-6-12)28(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
  • InChiKey: 
    ZWOSMSLARGAJPG-UHFFFAOYSA-N

External links


136224170

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 30

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 399.10 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 2.95
TPSA 136.46
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 30 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.89
10.1021/jm401334s Compound 30 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.27
Ta Structure Name Drugbank ID
0.6812 Sulfasalazine DB00795
0.6577 Sulfapyridine DB00891
0.5357 Sulfamethoxypyridazine DB13773
0.5241 Sulfaethoxypyridazine DB11462
0.5170 ABT-751 DB12254
0.5114 Sulfaquinoxaline DB11464
0.5039 Sulfameter DB06821
0.4874 Sulfadiazine DB00359
0.4834 AMG-131 DB05490
0.4823 Sulfachlorpyridazine DB11461
0.4730 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4680 Sulfadoxine DB01299
0.4640 Sulfaperin DB13320
0.4581 Sulfadimethoxine DB06150
0.4527 Chlorsulfaquinoxaline DB12921