iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2181

Identifiers

  • Canonical SMILES: 
    COc1c(C)cc(cc1C)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(4-methoxy-3,5-dimethylphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C20H20N4O3S/c1-14-12-17(13-15(2)20(14)27-3)23-22-16-7-9-18(10-8-16)28(25,26)24-19-6-4-5-11-21-19/h4-13H,1-3H3,(H,21,24)
  • InChiKey: 
    XSXTVZGIXAQCCK-UHFFFAOYSA-N

External links


72735611

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 37

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 396.13 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.11
TPSA 90.21
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.8062 Sulfasalazine DB00795
0.6518 Sulfapyridine DB00891
0.5208 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.5105 Sulfamethoxypyridazine DB13773
0.5102 Sulfaethoxypyridazine DB11462
0.5034 ABT-751 DB12254
0.5000 Sulfameter DB06821
0.4962 Sulfaquinoxaline DB11464
0.4959 Sulfaperin DB13320
0.4833 Sulfadiazine DB00359
0.4809 Sulfamethazine DB01582
0.4685 Sulfachlorpyridazine DB11461
0.4656 Sulfamerazine DB01581
0.4623 Elismetrep DB15287
0.4610 AMG-131 DB05490