iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2160

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(F)cn1
  • IUPAC name: 
    N-(5-fluoropyridin-2-yl)-4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C19H17FN4O3S/c1-12-9-16(10-13(2)19(12)25)23-22-15-4-6-17(7-5-15)28(26,27)24-18-8-3-14(20)11-21-18/h3-11,25H,1-2H3,(H,21,24)
  • InChiKey: 
    STBJKDXYORRTEM-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 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 400.10 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.11
TPSA 101.21
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 16 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.89
10.1021/jm401334s Compound 16 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.46
Ta Structure Name Drugbank ID
0.7647 Sulfasalazine DB00795
0.6134 Sulfapyridine DB00891
0.4714 Sulfaquinoxaline DB11464
0.4692 Sulfaperin DB13320
0.4672 Sulfamethazine DB01582
0.4581 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4567 Sulfadiazine DB00359
0.4551 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4526 Sulfameter DB06821
0.4526 Sulfamerazine DB01581
0.4467 Sulfachlorpyridazine DB11461
0.4402 Sulfaethoxypyridazine DB11462
0.4387 Sulfamethoxypyridazine DB13773
0.4384 Sulfabromomethazine DB11547
0.4348 ABT-751 DB12254