iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2190

Identifiers

  • Canonical SMILES: 
    CC1(C)Cc2c(O1)c(O)ccc2N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-4-yl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C21H20N4O4S/c1-21(2)13-16-17(10-11-18(26)20(16)29-21)24-23-14-6-8-15(9-7-14)30(27,28)25-19-5-3-4-12-22-19/h3-12,26H,13H2,1-2H3,(H,22,25)
  • InChiKey: 
    YRAMXKSTCNZPJJ-UHFFFAOYSA-N

External links


136226521

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 46

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 424.12 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.52
TPSA 110.44
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.5965 Sulfasalazine DB00795
0.4803 Sulfapyridine DB00891
0.4633 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4475 Sulfaethoxypyridazine DB11462
0.4454 Elismetrep DB15287
0.4244 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4226 Sulfaquinoxaline DB11464
0.4222 Sulfamethoxypyridazine DB13773
0.4118 ABT-751 DB12254
0.3913 Chlorsulfaquinoxaline DB12921
0.3892 Sulfameter DB06821
0.3878 Sivelestat DB12863
0.3859 Sulfametopyrazine DB00664
0.3846 Sulfamethazine DB01582
0.3812 Sulfachlorpyridazine DB11461