iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1977

Identifiers

  • Canonical SMILES: 
    COc1cc(CCl)ccc1Oc1ccccc1
  • IUPAC name: 
    4-(chloromethyl)-2-methoxy-1-phenoxybenzene
  • InChi: 
    InChI=1S/C14H13ClO2/c1-16-14-9-11(10-15)7-8-13(14)17-12-5-3-2-4-6-12/h2-9H,10H2,1H3
  • InChiKey: 
    MFZKFMUYNLFXKY-UHFFFAOYSA-N

External links


23656754
CHEMBL241025
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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 5.71 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 248.06 g/mol
HBA 2
HBD 0
HBA + HBD 2
AlogP 3.90
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 8 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.71
Ta Structure Name Drugbank ID
0.5645 5-PENTYL-2-PHENOXYPHENOL DB07178
0.5370 Vanillyl alcohol DB12087
0.5273 4-Vinylguaiacol DB03514
0.5079 Terameprocol DB12226
0.5000 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.4833 Isoeugenol DB14188
0.4815 Soneclosan DB04393
0.4783 4-Methyl-1,2-Benzenediol DB04120
0.4754 Eugenol DB09086
0.4697 Combretastatin A4 DB14680
0.4603 Apocynin DB12618
0.4531 Vanillic acid DB02130
0.4468 3-methyl-benzene-1,2-diol DB03454
0.4468 3,4-Xylenol DB04052
0.4444 Chlorotrianisene DB00269