(3R)-ETHYL 3-((3AR,6S)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(FURAN-2-YLAMINO)PROPANOATE

/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 PULFWRXGHUFZKO-CBYWCKDCSA-N
Smiles CCOC(=O)CC(Nc1occc1)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc4ccccc4
InChI
InChI=1S/C23H29NO7/c1-4-26-18(25)13-16(24-17-11-8-12-27-17)19-20(28-14-15-9-6-5-7-10-15)21-22(29-19)31-23(2,3)30-21/h5-12,16,19-22,24H,4,13-14H2,1-3H3/t16?,19-,20+,21-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29NO7
Molecular Weight 431.48
AlogP 2.28
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 88.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

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
- - - - 20-67

Cross References

Resources Reference
ChEMBL CHEMBL2259682
PubChem 76319194
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