ETHYL 3-(1-BUTYL-3-(3-CHLOROPHENYL)THIOUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE

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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 JEBDFYAXPCQENI-UAHLEYORSA-N
Smiles CCCCN(C(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(=S)Nc3cccc(Cl)c3
InChI
InChI=1S/C24H35ClN2O6S/c1-6-8-12-27(23(34)26-16-11-9-10-15(25)13-16)17(14-18(28)30-7-2)19-20(29-5)21-22(31-19)33-24(3,4)32-21/h9-11,13,17,19-22H,6-8,12,14H2,1-5H3,(H,26,34)/t17?,19-,20+,21-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H35ClN2O6S
Molecular Weight 515.06
AlogP 4.87
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 110.58
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 28

Cross References

Resources Reference
ChEMBL CHEMBL2262912
PubChem 76323104
CONTENTS