iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2164

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(Br)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    4-[2-(3-bromo-4-hydroxy-5-methylphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C18H15BrN4O3S/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: 
    KCSFRNPOIBUWHU-UHFFFAOYSA-N

External links


136174611

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 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.00 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.22
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 20 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.55
10.1021/jm401334s Compound 20 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.35
Ta Structure Name Drugbank ID
0.7879 Sulfasalazine DB00795
0.6348 Sulfapyridine DB00891
0.4853 Sulfaquinoxaline DB11464
0.4841 Sulfaperin DB13320
0.4792 Sulfachlorpyridazine DB11461
0.4715 Sulfadiazine DB00359
0.4714 Sulfabromomethazine DB11547
0.4702 Sulfamethazine DB01582
0.4662 Sulfameter DB06821
0.4605 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4552 Sulfamerazine DB01581
0.4516 Sulfaethoxypyridazine DB11462
0.4503 Sulfamethoxypyridazine DB13773
0.4459 ABT-751 DB12254
0.4407 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056