iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1934

Identifiers

  • Canonical SMILES: 
    OC(=O)c1cccc(c1)-c1c(F)cccc1F
  • IUPAC name: 
    2',6'-difluoro-[1,1'-biphenyl]-3-carboxylic acid
  • InChi: 
    InChI=1S/C13H8F2O2/c14-10-5-2-6-11(15)12(10)8-3-1-4-9(7-8)13(16)17/h1-7H,(H,16,17)
  • InChiKey: 
    ZTPVDMLBKGVDLV-UHFFFAOYSA-N

External links


11276360
CHEMBL331526

External search

Bibliography (1)

Publication Name
Adamski-Werner Sara L., Palaninathan Satheesh K., Sacchettini James C., Kelly Jeffery W.. . Diflunisal Analogues Stabilize the Native State of Transthyretin. Potent Inhibition of Amyloidogenesis Journal of Medicinal Chemistry. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 7.10 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 234.05 g/mol
HBA 2
HBD 1
HBA + HBD 3
AlogP 3.56
TPSA 40.13
RB 2
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/jm030347n 20 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd1 pKd (dissociation constant, -log10) 7.10
10.1021/jm030347n 20 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd2 pKd (dissociation constant, -log10) 5.96
Ta Structure Name Drugbank ID
0.8200 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID DB06935
0.7966 Diflunisal DB00861
0.7547 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID DB07753
0.7308 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID DB07108
0.6333 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid DB04583
0.5741 Biphenyl dimethyl dicarboxylate DB12475
0.5714 Trimesic acid DB08632
0.5600 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene DB04448
0.5319 Benzoic acid DB03793
0.5208 2,6-dicarboxynaphthalene DB08262
0.5206 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID DB07047
0.5091 2,3,4,5,6-Pentafluorobenzyl Alcohol DB01711
0.5000 2,3-Difluorobenzyl Alcohol DB04312
0.4912 Pyromellitic Acid DB02749
0.4912 Benzene Hexacarboxylic Acid DB01681