iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2162

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1S(=O)(=O)Nc1ccccn1)N=Nc1cc(C)c(O)c(C)c1
  • IUPAC name: 
    4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-2-methoxy-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C20H20N4O4S/c1-13-10-16(11-14(2)20(13)25)23-22-15-7-8-18(17(12-15)28-3)29(26,27)24-19-6-4-5-9-21-19/h4-12,25H,1-3H3,(H,21,24)
  • InChiKey: 
    ZQLWHZAQJSYSRK-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 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.50 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 412.12 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.81
TPSA 110.44
RB 5
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 18 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.50
10.1021/jm401334s Compound 18 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.11
Ta Structure Name Drugbank ID
0.7324 Sulfasalazine DB00795
0.5840 Sulfapyridine DB00891
0.4968 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4688 Sulfaethoxypyridazine DB11462
0.4680 Sulfamethoxypyridazine DB13773
0.4630 ABT-751 DB12254
0.4539 Sulfameter DB06821
0.4520 Sulfaquinoxaline DB11464
0.4485 Sulfaperin DB13320
0.4387 Sulfachlorpyridazine DB11461
0.4375 Sulfamethazine DB01582
0.4361 Sulfadiazine DB00359
0.4272 Elismetrep DB15287
0.4252 AMG-131 DB05490
0.4247 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056