(2S)-1-(3-ETHOXY-1-((3AR,5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)PYRROLIDINE-2-CARBOXYLIC 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 VVPIIRKCCPZJEM-FNDWXLKJSA-N
Smiles CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N3CCC[C@H]3C(=O)O
InChI
InChI=1S/C18H29NO8/c1-5-24-12(20)9-11(19-8-6-7-10(19)16(21)22)13-14(23-4)15-17(25-13)27-18(2,3)26-15/h10-11,13-15,17H,5-9H2,1-4H3,(H,21,22)/t10-,11?,13+,14-,15+,17+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H29NO8
Molecular Weight 387.42
AlogP -2.81
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 103.76
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 22

Cross References

Resources Reference
ChEMBL CHEMBL2262904
CONTENTS