iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1932

Identifiers

  • Common name: Diflunisal
  • Canonical SMILES: 
    OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F
  • IUPAC name: 
    2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid
  • InChi: 
    InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
  • InChiKey: 
    HUPFGZXOMWLGNK-UHFFFAOYSA-N

External links


3059
CHEMBL898
1FL
DB00861

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 7.12 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 250.04 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 3.91
TPSA 60.36
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 1 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd1 pIC50 (half maximal inhibitory concentration, -log10) 7.12
10.1021/jm030347n 1 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd2 pKd (dissociation constant, -log10) 5.96
Ta Structure Name Drugbank ID
1.0000 Diflunisal DB00861
0.6613 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID DB06935
0.6452 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID DB07108
0.6400 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID DB07047
0.6154 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID DB07753
0.5595 Xenysalate DB13815
0.5593 Salicylic acid DB00936
0.5410 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID DB04641
0.5397 2,4-Dihydroxybenzoic Acid DB02839
0.5312 Methyl salicylate DB09543
0.5278 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid DB04583
0.5156 2,3-Dihydroxy-Benzoic Acid DB01672
0.5082 4-hydroxybenzoic acid DB04242
0.5000 Ethyl salicylate DB15576
0.4932 ERB-196 DB06875