(S)-3-(4-BUTYLPHENYL)-1-(FURAN-2-YL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE

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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 WVGJXKRBIUKOHP-GPDNFFQDSA-N
Smiles CCCCc1ccc(cc1)N2C(=O)C[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(C2=O)c5occc5
InChI
InChI=1S/C26H32N2O7/c1-5-6-8-16-10-12-17(13-11-16)27-19(29)15-18(28(25(27)30)20-9-7-14-32-20)21-22(31-4)23-24(33-21)35-26(2,3)34-23/h7,9-14,18,21-24H,5-6,8,15H2,1-4H3/t18-,21+,22-,23+,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32N2O7
Molecular Weight 484.54
AlogP 3.26
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 90.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 20

Cross References

Resources Reference
ChEMBL CHEMBL2262886
PubChem 76315790
CONTENTS