iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2463

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)S(=O)(=O)Cc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
  • IUPAC name: 
    4-methoxy-N-{4-[(4-methoxybenzenesulfonyl)methyl]naphthalen-1-yl}benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C25H23NO6S2/c1-31-19-8-12-21(13-9-19)33(27,28)17-18-7-16-25(24-6-4-3-5-23(18)24)26-34(29,30)22-14-10-20(32-2)11-15-22/h3-16,26H,17H2,1-2H3
  • InChiKey: 
    UAQWWYCFJATMOR-UHFFFAOYSA-N

External links


139559717
CHEMBL4634320

External search

Bibliography (1)

Publication Name
Lazzara Phillip R., Jain Atul D., Maldonado Amanda C., Richardson Benjamin, Skowron Kornelia J., David Brian P., Siddiqui Zamia, Ratia Kiira M., Moore Terry W.. . Synthesis and Evaluation of Noncovalent Naphthalene-Based KEAP1-NRF2 Inhibitors ACS Medicinal Chemistry Letters. 15

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Keap1 / Nrf2 5.52 chronic obstructive pulmonary disease , multiple sclerosis , chronic kidney disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 497.10 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.85
TPSA 98.77
RB 7
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acsmedchemlett.9b00631 15 KEAP1
Q9Z2X8 		NF2L2
Q60795 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.4962 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4722 Sivelestat DB12863
0.4615 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.4468 ABT-751 DB12254
0.4425 N-[(4-methoxyphenyl)sulfonyl]-D-alanine DB08599
0.4380 UK-390957 DB11719
0.4336 AMG-131 DB05490
0.4286 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol DB07079
0.4203 Sulfamethoxypyridazine DB13773
0.4135 TO-901317 DB07080
0.4126 Sulfaethoxypyridazine DB11462
0.4108 Belinostat DB05015
0.4103 Sulfapyridine DB00891
0.4091 Indeglitazar DB07724
0.4074 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID DB07309