2,2'-(4,4'-(1,4-PHENYLENEBIS(METHYLENE))BIS(OXY)BIS(4,1-PHENYLENE))BIS(2-OXOACETIC ACID)

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HNHFGJRWYYEILT-UHFFFAOYSA-N
Smiles OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(=O)O)cc2)cc1
InChI
InChI=1S/C24H18O8/c25-21(23(27)28)17-5-9-19(10-6-17)31-13-15-1-2-16(4-3-15)14-32-20-11-7-18(8-12-20)22(26)24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H18O8
Molecular Weight 434.39
AlogP 4.0
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 127.2
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 5730-5730 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5730-5730 - - -

Cross References

Resources Reference
ChEMBL CHEMBL129681
PubChem 10252345
SureChEMBL SCHEMBL3011115
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