iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2188

Identifiers

  • Canonical SMILES: 
    Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c2CCCCc12
  • IUPAC name: 
    4-[2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C21H20N4O3S/c26-20-13-12-19(17-5-1-2-6-18(17)20)24-23-15-8-10-16(11-9-15)29(27,28)25-21-7-3-4-14-22-21/h3-4,7-14,26H,1-2,5-6H2,(H,22,25)
  • InChiKey: 
    RBJRQPQNCNYSPX-UHFFFAOYSA-N

External links


136226519

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 44

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 408.13 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.39
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.6774 Sulfasalazine DB00795
0.5252 Sulfapyridine DB00891
0.4587 Elismetrep DB15287
0.4509 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07322
0.4456 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4302 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4125 Sulfaquinoxaline DB11464
0.4107 Sulfachlorpyridazine DB11461
0.4083 N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide DB02033
0.4076 Sulfamethazine DB01582
0.4067 Sulfaperin DB13320
0.4038 Sulfameter DB06821
0.3989 Sulfaethoxypyridazine DB11462
0.3966 Sulfamethoxypyridazine DB13773
0.3949 Sulfamerazine DB01581