(S)-1-BENZYL-3-(3,5-DIMETHYLPHENYL)-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 RKKCCAWGTUKCPZ-ULUWBBDRSA-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)N3Cc4ccccc4)c5cc(C)cc(C)c5
InChI
InChI=1S/C27H32N2O6/c1-16-11-17(2)13-19(12-16)29-21(30)14-20(28(26(29)31)15-18-9-7-6-8-10-18)22-23(32-5)24-25(33-22)35-27(3,4)34-24/h6-13,20,22-25H,14-15H2,1-5H3/t20-,22+,23-,24+,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N2O6
Molecular Weight 480.55
AlogP 3.16
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 77.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 19
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 19

Cross References

Resources Reference
ChEMBL CHEMBL2262889
PubChem 76319477
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