iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2166

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1Br)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(3-bromo-4-hydroxyphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C17H13BrN4O3S/c18-15-11-13(6-9-16(15)23)21-20-12-4-7-14(8-5-12)26(24,25)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)
  • InChiKey: 
    PDMOYKGLCNMRHK-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 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.33 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.99 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.71
TPSA 104.04
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 22 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.33
10.1021/jm401334s Compound 22 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.33
Ta Structure Name Drugbank ID
0.7231 Sulfasalazine DB00795
0.7087 Sulfapyridine DB00891
0.5323 Sulfaquinoxaline DB11464
0.5225 Sulfadiazine DB00359
0.5124 Sulfameter DB06821
0.5113 Sulfachlorpyridazine DB11461
0.4957 Sulfaperin DB13320
0.4892 Sulfamethoxypyridazine DB13773
0.4828 ABT-751 DB12254
0.4809 Sulfabromomethazine DB11547
0.4800 Sulfamethazine DB01582
0.4792 Sulfaethoxypyridazine DB11462
0.4681 Chlorsulfaquinoxaline DB12921
0.4640 Sulfamerazine DB01581
0.4631 Sulfadimethoxine DB06150