(3S)-3-(3-(3-ACETYLPHENYL)-1-((3AS,6S,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)UREIDO)-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 ZPTDDVUEXCCEOQ-GLQKBEORSA-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)Nc6cccc(c6)C(=O)C
InChI
InChI=1S/C34H43N3O11/c1-18(38)20-13-10-14-21(15-20)36-32(40)37(22(16-23(35)39)24-25(41-6)27-30(43-24)47-33(2,3)45-27)29-26(42-17-19-11-8-7-9-12-19)28-31(44-29)48-34(4,5)46-28/h7-15,22,24-31H,16-17H2,1-6H3,(H2,35,39)(H,36,40)/t22-,24+,25-,26-,27+,28-,29?,30+,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H43N3O11
Molecular Weight 669.72
AlogP 0.78
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 166.34
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 19
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 19

Cross References

Resources Reference
ChEMBL CHEMBL2263195
PubChem 76308580
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