iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2177

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(O)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(3,4-dihydroxy-5-methylphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C18H16N4O4S/c1-12-10-14(11-16(23)18(12)24)21-20-13-5-7-15(8-6-13)27(25,26)22-17-4-2-3-9-19-17/h2-11,23-24H,1H3,(H,19,22)
  • InChiKey: 
    UWZXCLGIJGVSCA-UHFFFAOYSA-N

External links


136226513

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 33

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 384.09 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 4.15
TPSA 121.44
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm401334s Compound 33 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.62
10.1021/jm401334s Compound 33 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.49
Ta Structure Name Drugbank ID
0.8125 Sulfasalazine DB00795
0.6577 Sulfapyridine DB00891
0.5139 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.5000 Sulfaquinoxaline DB11464
0.5000 Sulfaperin DB13320
0.4874 Sulfadiazine DB00359
0.4846 Sulfamethazine DB01582
0.4823 Sulfachlorpyridazine DB11461
0.4806 Sulfameter DB06821
0.4733 Sulfaethoxypyridazine DB11462
0.4726 Sulfamethoxypyridazine DB13773
0.4692 Sulfamerazine DB01581
0.4593 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4575 ABT-751 DB12254
0.4532 Sulfabromomethazine DB11547