(3S)-3-(1-((3AS,6S,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-O-TOLYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE

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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 ZHCQXHHVPLFIKI-PFFCDARCSA-N
Smiles CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)C(=O)Nc6ccccc6C
InChI
InChI=1S/C33H43N3O10/c1-18-12-10-11-15-20(18)35-31(38)36(21(16-22(34)37)23-24(39-6)26-29(41-23)45-32(2,3)43-26)28-25(40-17-19-13-8-7-9-14-19)27-30(42-28)46-33(4,5)44-27/h7-15,21,23-30H,16-17H2,1-6H3,(H2,34,37)(H,35,38)/t21-,23+,24-,25-,26+,27-,28?,29+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H43N3O10
Molecular Weight 641.71
AlogP 1.52
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 149.27
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 32
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 32

Cross References

Resources Reference
ChEMBL CHEMBL2263192
PubChem 76308579
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