(3R)-ETHYL 3-(2-HYDROXYPHENYLAMINO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE

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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 ZAAUAFDRQWJKOI-SOGIYBJLSA-N
Smiles CCOC(=O)C[C@@H](Nc1ccccc1O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC
InChI
InChI=1S/C19H27NO7/c1-5-24-14(22)10-12(20-11-8-6-7-9-13(11)21)15-16(23-4)17-18(25-15)27-19(2,3)26-17/h6-9,12,15-18,20-21H,5,10H2,1-4H3/t12-,15-,16+,17-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27NO7
Molecular Weight 381.42
AlogP 1.23
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 95.48
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 55
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 27-55

Cross References

Resources Reference
ChEMBL CHEMBL2259680
PubChem 76319193
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