iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2175

Identifiers

  • Canonical SMILES: 
    Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)nc(C)c1O
  • IUPAC name: 
    4-[2-(5-hydroxy-4,6-dimethylpyridin-2-yl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C18H17N5O3S/c1-12-11-17(20-13(2)18(12)24)22-21-14-6-8-15(9-7-14)27(25,26)23-16-5-3-4-10-19-16/h3-11,24H,1-2H3,(H,19,23)
  • InChiKey: 
    PZRYRGCGKZCRRU-UHFFFAOYSA-N

External links


136224171

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 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 383.11 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.96
TPSA 114.10
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 31 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.64
10.1021/jm401334s Compound 31 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 4.61
Ta Structure Name Drugbank ID
0.6960 Sulfasalazine DB00795
0.5615 Sulfapyridine DB00891
0.4754 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4722 Sulfamethazine DB01582
0.4583 Sulfamerazine DB01581
0.4540 Sulfabromomethazine DB11547
0.4438 Sulfaisodimidine DB13283
0.4384 Sulfameter DB06821
0.4371 Sulfaquinoxaline DB11464
0.4326 Sulfaperin DB13320
0.4203 Sulfadiazine DB00359
0.4201 Sulfaethoxypyridazine DB11462
0.4182 Sulfamethoxypyridazine DB13773
0.4162 Sulfachlorpyridazine DB11461
0.4096 Chlorsulfaquinoxaline DB12921