(S)-3-(4-ACETYLPHENYL)-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-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 WBNSLOIHIDYPMS-LKAHAZCJSA-N
Smiles CC(=O)c1ccc(cc1)N2C(=O)C[C@H](NC2=O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5
InChI
InChI=1S/C26H28N2O7/c1-15(29)17-9-11-18(12-10-17)28-20(30)13-19(27-25(28)31)21-22(32-14-16-7-5-4-6-8-16)23-24(33-21)35-26(2,3)34-23/h4-12,19,21-24H,13-14H2,1-3H3,(H,27,31)/t19-,21+,22-,23+,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N2O7
Molecular Weight 480.51
AlogP 1.72
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 103.4
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 15
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 15

Cross References

Resources Reference
ChEMBL CHEMBL2262900
PubChem 76319480
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