iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1935

Identifiers

  • Canonical SMILES: 
    OC(=O)c1cc(ccc1O)-c1ccc(Cl)cc1Cl
  • IUPAC name: 
    2',4'-dichloro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid
  • InChi: 
    InChI=1S/C13H8Cl2O3/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: 
    SKAFZYDMDHPPJM-UHFFFAOYSA-N

External links


5287495
CHEMBL123154
3CA
DB07047

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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 5.89 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 281.99 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 4.83
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm030347n 26 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd2 pKd (dissociation constant, -log10) 5.89
Ta Structure Name Drugbank ID
1.0000 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID DB07047
0.6400 Diflunisal DB00861
0.5156 Salicylic acid DB00936
0.5135 2',6'-Dichloro-Biphenyl-2,6-Diol DB03259
0.5111 Xenysalate DB13815
0.5072 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol DB03346
0.5000 p-Chlorobenzoic acid DB03728
0.5000 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID DB04641
0.5000 2,4-Dihydroxybenzoic Acid DB02839
0.4935 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid DB04583
0.4928 Methyl salicylate DB09543
0.4925 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL DB07119
0.4865 2'-Chloro-Biphenyl-2,3-Diol DB01925
0.4783 2,3-Dihydroxy-Benzoic Acid DB01672
0.4697 4-hydroxybenzoic acid DB04242