iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1972

Identifiers

  • Canonical SMILES: 
    Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
  • IUPAC name: 
    5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
  • InChi: 
    InChI=1S/C13H9Cl3O2/c14-7-8-1-3-13(11(17)5-8)18-12-4-2-9(15)6-10(12)16/h1-6,17H,7H2
  • InChiKey: 
    XVCALTYAVXDHNO-UHFFFAOYSA-N

External links


23656591
CHEMBL240805
FT2

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 8.24 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 301.97 g/mol
HBA 2
HBD 1
HBA + HBD 3
AlogP 4.97
TPSA 29.46
RB 3
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 3 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 6.07
10.1021/jm0700159 3 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 8.24
10.1021/jm0700159 3 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd2 pKd (dissociation constant, -log10) 6.00
Ta Structure Name Drugbank ID
0.6842 Triclosan DB08604
0.5614 Soneclosan DB04393
0.5405 Diclofop-methyl DB13918
0.5357 KB-141 DB03176
0.5278 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid DB03781
0.5213 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL DB07287
0.5143 5-PENTYL-2-PHENOXYPHENOL DB07178
0.4915 2-chloro-4,5-dimethylphenol DB15658
0.4912 Chloroxylenol DB11121
0.4634 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.4429 Apocynin DB12618
0.4405 Alclofenac DB13167
0.4394 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol DB03346
0.4390 (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid DB02773
0.4375 Vanillyl alcohol DB12087