(S)-3-(3-ACETYLPHENYL)-1-(((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-5-ISOBUTYLIMIDAZOLIDINE-2,4-DIONE

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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 HSHXTQVWGIWGSK-ODJLISDOSA-N
Smiles CC(C)C[C@@H]1N(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc4ccccc4)C(=O)N(C1=O)c5cccc(c5)C(=O)C
InChI
InChI=1S/C30H36N2O7/c1-18(2)14-23-27(34)32(22-13-9-12-21(15-22)19(3)33)29(35)31(23)16-24-25(36-17-20-10-7-6-8-11-20)26-28(37-24)39-30(4,5)38-26/h6-13,15,18,23-26,28H,14,16-17H2,1-5H3/t23-,24+,25-,26+,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36N2O7
Molecular Weight 536.62
AlogP 3.37
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 94.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 88
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 25-88

Cross References

Resources Reference
ChEMBL CHEMBL2262885
PubChem 76330324
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