iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2150

Identifiers

  • Canonical SMILES: 
    CN(c1ccccn1)S(=O)(=O)c1ccc(cc1)N=Nc1cc(C)c(O)c(C)c1
  • IUPAC name: 
    4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-N-methyl-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C20H20N4O3S/c1-14-12-17(13-15(2)20(14)25)23-22-16-7-9-18(10-8-16)28(26,27)24(3)19-6-4-5-11-21-19/h4-13,25H,1-3H3
  • InChiKey: 
    BZNOQPWEFIWTQI-UHFFFAOYSA-N

External links


136226501

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 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.15 cancer Inhibition
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 5.19
TPSA 95.22
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm401334s Compound 6 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.10
10.1021/jm401334s Compound 6 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.15
Ta Structure Name Drugbank ID
0.8000 Sulfasalazine DB00795
0.6460 Sulfapyridine DB00891
0.5306 ABT-751 DB12254
0.4966 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4925 Sulfaquinoxaline DB11464
0.4919 Sulfaperin DB13320
0.4846 Sulfameter DB06821
0.4793 Sulfadiazine DB00359
0.4773 Sulfamethazine DB01582
0.4748 Elismetrep DB15287
0.4671 Sulfaethoxypyridazine DB11462
0.4662 Sulfamethoxypyridazine DB13773
0.4653 Sulfachlorpyridazine DB11461
0.4621 Sulfamerazine DB01581
0.4540 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056