(S)-3-(3-ACETYLPHENYL)-1-(2-HYDROXYBENZYL)-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 RSFMYESLHFNACR-WJYDCKGNSA-N
Smiles CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccccc4O)c5cccc(c5)C(=O)C
InChI
InChI=1S/C27H30N2O8/c1-15(30)16-9-7-10-18(12-16)29-21(32)13-19(28(26(29)33)14-17-8-5-6-11-20(17)31)22-23(34-4)24-25(35-22)37-27(2,3)36-24/h5-12,19,22-25,31H,13-14H2,1-4H3/t19-,22+,23-,24+,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30N2O8
Molecular Weight 510.54
AlogP 1.69
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 114.84
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 43
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 43

Cross References

Resources Reference
ChEMBL CHEMBL2262894
PubChem 76312245
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