METHYL 3-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(3-PHENYLTHIOUREIDO)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 DKQNCQVXINADCV-BPQOJPLISA-N
Smiles COC(=O)CC(NC(=S)Nc1ccccc1)C2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc4ccccc4
InChI
InChI=1S/C25H30N2O6S/c1-25(2)32-22-21(30-15-16-10-6-4-7-11-16)20(31-23(22)33-25)18(14-19(28)29-3)27-24(34)26-17-12-8-5-9-13-17/h4-13,18,20-23H,14-15H2,1-3H3,(H2,26,27,34)/t18?,20?,21-,22+,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N2O6S
Molecular Weight 486.58
AlogP 3.58
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 119.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brugia malayi
- - - - 69

Cross References

Resources Reference
ChEMBL CHEMBL2260130
PubChem 76315568
CONTENTS