2-{4-[(S)-2-TERT-BUTOXYCARBONYLAMINO-3-(4-CARBOXYMETHOXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER

/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 IKOXRHVKSOJWLA-FQEVSTJZSA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36N2O10
Molecular Weight 560.59
AlogP 3.4
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 169.71
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 218776.16-220000 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 218776.16-220000 -

Cross References

Resources Reference
ChEMBL CHEMBL106109
PubChem 23646569
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