iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2189

Identifiers

  • Canonical SMILES: 
    Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c2NCCCc12
  • IUPAC name: 
    4-[2-(5-hydroxy-1,2,3,4-tetrahydroquinolin-8-yl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C20H19N5O3S/c26-18-11-10-17(20-16(18)4-3-13-22-20)24-23-14-6-8-15(9-7-14)29(27,28)25-19-5-1-2-12-21-19/h1-2,5-12,22,26H,3-4,13H2,(H,21,25)
  • InChiKey: 
    QJNLYWKQIWYVJF-UHFFFAOYSA-N

External links


136226520

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 45

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 409.12 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.90
TPSA 113.24
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
0.6154 Sulfasalazine DB00795
0.5324 Elismetrep DB15287
0.4803 Sulfapyridine DB00891
0.4673 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4457 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4412 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4389 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4346 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4270 ABT-751 DB12254
0.4213 GLPG-0187 DB12297
0.4199 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide DB08609
0.4124 N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide DB07670
0.4045 Sulfachlorpyridazine DB11461
0.4011 TO-901317 DB07080
0.4011 Sulfaethoxypyridazine DB11462