(S)-ETHYL 3-(2-HYDROXYBENZYLAMINO)-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)BUTANOATE

/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 RLXWEYHQIIGVIQ-WOTMYXIFSA-N
Smiles CCOC(=O)C[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)NCc3ccccc3O
InChI
InChI=1S/C21H31NO7/c1-5-26-17(24)11-14(22-12-13-8-6-7-9-15(13)23)10-16-18(25-4)19-20(27-16)29-21(2,3)28-19/h6-9,14,16,18-20,22-23H,5,10-12H2,1-4H3/t14-,16+,18-,19+,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H31NO7
Molecular Weight 409.47
AlogP 1.02
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 95.48
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 67
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 49-67

Cross References

Resources Reference
ChEMBL CHEMBL2259681
PubChem 76315521
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