iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1975

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1Oc1ccc(Cl)cc1Cl)C(O)=O
  • IUPAC name: 
    4-(2,4-dichlorophenoxy)-3-methoxybenzoic acid
  • InChi: 
    InChI=1S/C14H10Cl2O4/c1-19-13-6-8(14(17)18)2-4-12(13)20-11-5-3-9(15)7-10(11)16/h2-7H,1H3,(H,17,18)
  • InChiKey: 
    MRLRZVCXQWUIBP-UHFFFAOYSA-N

External links


23656596
CHEMBL438498

External search

Bibliography (1)

Publication Name
Gupta Sarika, Chhibber Manmohan, Sinha Sharmistha, Surolia Avadhesha. . Design of Mechanism-Based Inhibitors of Transthyretin Amyloidosis:  Studies with Biphenyl Ethers and New Structural Templates Journal of Medicinal Chemistry. 6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
TTR 9.70 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 312.00 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.18
TPSA 58.59
RB 4
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm0700159 6 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 6.32
10.1021/jm0700159 6 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 9.70
10.1021/jm0700159 6 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd2 pKd (dissociation constant, -log10) 5.08
Ta Structure Name Drugbank ID
0.6912 Vanillic acid DB02130
0.6438 Methyl vanillate DB08711
0.6104 SYRINGATE DB08589
0.6024 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.5735 P-Anisic Acid DB02795
0.5588 3,4-Dihydroxybenzoic Acid DB03946
0.5571 Triclosan DB08604
0.5441 Vanillyl alcohol DB12087
0.5269 KB-141 DB03176
0.5200 Apocynin DB12618
0.5119 3-(heptyloxy)benzoic acid DB07355
0.5060 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID DB04598
0.5055 Dipyrocetyl DB13839
0.5044 Acifluorfen DB07338
0.5000 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid DB03781