iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1933

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(cc1)-c1cc(F)cc(F)c1
  • IUPAC name: 
    3',5'-difluoro-[1,1'-biphenyl]-4-carboxylic acid
  • InChi: 
    InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
  • InChiKey: 
    VCEFNMHMLWBFNV-UHFFFAOYSA-N

External links


5288193
CHEMBL432234
FBC
DB07753

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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 8.05 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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm030347n 18 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd1 pKd (dissociation constant, -log10) 8.05
Ta Structure Name Drugbank ID
1.0000 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID DB07753
0.9149 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID DB06935
0.8542 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID DB07108
0.6800 Biphenyl dimethyl dicarboxylate DB12475
0.6154 Diflunisal DB00861
0.5472 2,3,4,5,6-Pentafluorobenzyl Alcohol DB01711
0.5435 Benzoic acid DB03793
0.5400 2,3-Difluorobenzyl Alcohol DB04312
0.5400 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene DB04448
0.5319 2,6-dicarboxynaphthalene DB08262
0.5312 Tarenflurbil DB05289
0.5312 Flurbiprofen DB00712
0.5156 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid DB04583
0.5152 Flurbiprofen Methyl Ester DB03753
0.5094 Aminomethylbenzoic acid DB13244