(2S)-(9H-FLUOREN-9-YL)METHYL 1-(3-ETHOXY-1-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)PYRROLIDINE-2-CARBOXYLATE

/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 BPBPSSCYQNTNCQ-NSRZAAFYSA-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)OCC4c5ccccc5c6ccccc46
InChI
InChI=1S/C32H39NO8/c1-5-37-26(34)17-25(27-28(36-4)29-31(39-27)41-32(2,3)40-29)33-16-10-15-24(33)30(35)38-18-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,23-25,27-29,31H,5,10,15-18H2,1-4H3/t24-,25?,27+,28-,29+,31+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39NO8
Molecular Weight 565.65
AlogP 3.4
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 11.0
Polar Surface Area 92.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 92
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 13-92

Cross References

Resources Reference
ChEMBL CHEMBL2262903
PubChem 76319481
CONTENTS