ETHYL 3-(3-BENZYL-1-(3,5-DIMETHYLHEXYL)UREIDO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-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 FCBNKNKXRANOJE-NVAZSIGUSA-N
Smiles CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(CCC(C)CC(C)C)C(=O)NCc3ccccc3
InChI
InChI=1S/C29H46N2O7/c1-8-35-23(32)17-22(24-25(34-7)26-27(36-24)38-29(5,6)37-26)31(15-14-20(4)16-19(2)3)28(33)30-18-21-12-10-9-11-13-21/h9-13,19-20,22,24-27H,8,14-18H2,1-7H3,(H,30,33)/t20?,22?,24-,25+,26-,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H46N2O7
Molecular Weight 534.68
AlogP 3.74
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 95.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 68
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 68

Cross References

Resources Reference
ChEMBL CHEMBL2262910
PubChem 76308550
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