iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1905

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
  • IUPAC name: 
    4-methoxy-N-[4-(4-methoxybenzenesulfonamido)naphthalen-1-yl]benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
  • InChiKey: 
    XLLVCULLOGKYOO-UHFFFAOYSA-N

External links


1073725
CHEMBL2402207
IQK

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Keap1 / Nrf2 5.84 cancer , candidemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 498.09 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.62
TPSA 108.00
RB 6
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 1 KEAP1
Q9Z2X8 		NF2L2
Q60795 		Biochemical assay Biolayer Interferometry pKd (dissociation constant, -log10) 5.77
10.1021/jm5000529 1 KEAP1
Q9Z2X8 		NF2L2
Q60795 		Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 5.84
Ta Structure Name Drugbank ID
0.5632 N-[(4-methoxyphenyl)sulfonyl]-D-alanine DB08599
0.5538 5-hydroxynaphthalene-1-sulfonamide DB08132
0.5391 ABT-751 DB12254
0.5221 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.5165 Sulfapyridine DB00891
0.5041 Sivelestat DB12863
0.5000 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.5000 Sulfanitran DB11463
0.4958 AMG-131 DB05490
0.4956 Sulfamethoxypyridazine DB13773
0.4876 T-900607 DB12068
0.4852 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE DB07748
0.4773 Famphur DB11408
0.4706 Sulfaethoxypyridazine DB11462
0.4706 Sulfanilamide DB00259