iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1906

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
  • IUPAC name: 
    2-(N-{4-[N-(carboxymethyl)4-methoxybenzenesulfonamido]naphthalen-1-yl}4-methoxybenzenesulfonamido)acetic acid
  • InChi: 
    InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
  • InChiKey: 
    KWSIQJUNYMMCTB-UHFFFAOYSA-N

External links


73330369
CHEMBL3237245

External search

Bibliography (1)

Publication Name
Jiang Zheng-Yu, Lu Meng-Chen, Xu Li−Li, Yang Ting-Ting, Xi Mei-Yang, Xu Xiao-Li, Guo Xiao-Ke, Zhang Xiao-Jin, You Qi-Dong, Sun Hao-Peng. . Discovery of Potent Keap1–Nrf2 Protein–Protein Interaction Inhibitor Based on Molecular Binding Determinants Analysis Journal of Medicinal Chemistry. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Keap1 / Nrf2 8.44 cancer , candidemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 614.10 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 3.03
TPSA 173.48
RB 10
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/jm5000529 2 KEAP1
Q9Z2X8 		NF2L2
Q60795 		Biochemical assay Biolayer Interferometry pKd (dissociation constant, -log10) 8.44
10.1021/jm5000529 2 KEAP1
Q9Z2X8 		NF2L2
Q60795 		Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 7.54
Ta Structure Name Drugbank ID
0.6733 N-[(4-methoxyphenyl)sulfonyl]-D-alanine DB08599
0.5414 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.5263 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide DB08609
0.5250 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE DB07748
0.5200 N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid DB08105
0.5200 N-[(6-butoxynaphthalen-2-yl)sulfonyl]-D-glutamic acid DB08106
0.5191 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.5161 N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID DB08271
0.5159 N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID DB08107
0.5034 Sivelestat DB12863
0.5000 Sulfanitran DB11463
0.4880 Tosyl-D-Proline DB02752
0.4809 TO-901317 DB07080
0.4793 Dansyllysine DB04676
0.4789 ABT-751 DB12254