iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1974

Identifiers

  • Canonical SMILES: 
    COc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
  • IUPAC name: 
    2,4-dichloro-1-[4-(chloromethyl)-2-methoxyphenoxy]benzene
  • InChi: 
    InChI=1S/C14H11Cl3O2/c1-18-14-6-9(8-15)2-4-13(14)19-12-5-3-10(16)7-11(12)17/h2-7H,8H2,1H3
  • InChiKey: 
    KGFZDWAEBKKPMK-UHFFFAOYSA-N

External links


23656592
CHEMBL240807
43F

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 5.50 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 315.98 g/mol
HBA 2
HBD 0
HBA + HBD 2
AlogP 5.11
TPSA 18.46
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm0700159 5 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.6393 Triclosan DB08604
0.5287 KB-141 DB03176
0.5246 Soneclosan DB04393
0.5128 Diclofop-methyl DB13918
0.5000 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid DB03781
0.5000 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL DB07287
0.4865 5-PENTYL-2-PHENOXYPHENOL DB07178
0.4603 2-chloro-4,5-dimethylphenol DB15658
0.4590 Chloroxylenol DB11121
0.4588 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.4400 Terameprocol DB12226
0.4384 Apocynin DB12618
0.4328 Vanillyl alcohol DB12087
0.4265 4-Vinylguaiacol DB03514
0.4204 Alclofenac DB13167