2-(2-CARBOXY-4-{2-[4-(3-HYDROXY-2-METHYLOXYCARBONYLPHENOXY)BUTYLCARBAMOYL]-2-METHYLCARBOXAMIDOETHYL}PHENOXY)ACETIC ACID

/static/temp/default.svg Search structure
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 RQANDSXESTWXAJ-SFHVURJKSA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(=O)O)c(c2)C(=O)O)NC(=O)C
InChI
InChI=1S/C26H30N2O11/c1-15(29)28-18(13-16-8-9-20(39-14-22(31)32)17(12-16)25(34)35)24(33)27-10-3-4-11-38-21-7-5-6-19(30)23(21)26(36)37-2/h5-9,12,18,30H,3-4,10-11,13-14H2,1-2H3,(H,27,33)(H,28,29)(H,31,32)(H,34,35)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30N2O11
Molecular Weight 546.52
AlogP 1.46
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 197.78
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 9332.54-9400 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 9332.54-9400 -

Cross References

Resources Reference
ChEMBL CHEMBL320065
PubChem 44336395
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