iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2156

Identifiers

  • Canonical SMILES: 
    COc1ccc(NS(=O)(=O)c2ccc(cc2)N=Nc2cc(C)c(O)c(C)c2)nc1
  • IUPAC name: 
    4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-N-(5-methoxypyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C20H20N4O4S/c1-13-10-16(11-14(2)20(13)25)23-22-15-4-7-18(8-5-15)29(26,27)24-19-9-6-17(28-3)12-21-19/h4-12,25H,1-3H3,(H,21,24)
  • InChiKey: 
    DPZYMTMUTWSZOW-UHFFFAOYSA-N

External links


136174610

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 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 412.12 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.81
TPSA 110.44
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 12 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 6.30
10.1021/jm401334s Compound 12 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.65
Ta Structure Name Drugbank ID
0.7609 Sulfasalazine DB00795
0.5984 Sulfapyridine DB00891
0.5188 Sulfameter DB06821
0.5168 Sulfamethoxypyridazine DB13773
0.5163 Sulfaethoxypyridazine DB11462
0.5064 AMG-131 DB05490
0.4870 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4717 ABT-751 DB12254
0.4643 Glymidine DB01382
0.4637 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4615 Sulfaquinoxaline DB11464
0.4586 Sulfaperin DB13320
0.4570 Sulfachlorpyridazine DB11461
0.4516 Sulfametopyrazine DB00664
0.4468 Sulfamethazine DB01582