iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2165

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(Cl)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(3-chloro-4-hydroxy-5-methylphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C18H15ClN4O3S/c1-12-10-14(11-16(19)18(12)24)22-21-13-5-7-15(8-6-13)27(25,26)23-17-4-2-3-9-20-17/h2-11,24H,1H3,(H,20,23)
  • InChiKey: 
    KBKXBABMPWUUOW-UHFFFAOYSA-N

External links


136174612

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 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 402.06 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.06
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 21 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.85
10.1021/jm401334s Compound 21 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.32
Ta Structure Name Drugbank ID
0.7879 Sulfasalazine DB00795
0.6348 Sulfapyridine DB00891
0.5106 Sulfachlorpyridazine DB11461
0.5103 Chlorsulfaquinoxaline DB12921
0.5000 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4963 Sulfaquinoxaline DB11464
0.4841 Sulfaperin DB13320
0.4820 Sulfabromomethazine DB11547
0.4812 Sulfamethazine DB01582
0.4805 AMG-131 DB05490
0.4715 Sulfadiazine DB00359
0.4662 Sulfameter DB06821
0.4662 Sulfamerazine DB01581
0.4610 Sulfaethoxypyridazine DB11462
0.4605 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944