iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2187

Identifiers

  • Canonical SMILES: 
    Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c2ccccc12
  • IUPAC name: 
    4-[2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C21H16N4O3S/c26-20-13-12-19(17-5-1-2-6-18(17)20)24-23-15-8-10-16(11-9-15)29(27,28)25-21-7-3-4-14-22-21/h1-14,26H,(H,22,25)
  • InChiKey: 
    BKKIAVKYDURMCC-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 43

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 404.09 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.93
TPSA 101.21
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.7705 Sulfasalazine DB00795
0.7684 Sulfapyridine DB00891
0.5690 Sulfaquinoxaline DB11464
0.5631 Sulfadiazine DB00359
0.5487 Sulfameter DB06821
0.5321 Sulfaperin DB13320
0.5318 Sulfachlorpyridazine DB11461
0.5191 Sulfamethoxypyridazine DB13773
0.5128 Sulfamethazine DB01582
0.5110 ABT-751 DB12254
0.5074 Sulfaethoxypyridazine DB11462
0.4962 Chlorsulfaquinoxaline DB12921
0.4957 Sulfamerazine DB01581
0.4776 Sulfametopyrazine DB00664
0.4762 Sulfabromomethazine DB11547