(S)-1,3-DIBENZYL-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 HTMFHQBHGWWOAH-VDKDFJRPSA-N
Smiles CC1(C)O[C@H]2O[C@@H]([C@H](OCc3ccccc3)[C@H]2O1)[C@@H]4CC(=O)N(Cc5ccccc5)C(=O)N4Cc6ccccc6
InChI
InChI=1S/C32H34N2O6/c1-32(2)39-29-28(37-21-24-16-10-5-11-17-24)27(38-30(29)40-32)25-18-26(35)34(20-23-14-8-4-9-15-23)31(36)33(25)19-22-12-6-3-7-13-22/h3-17,25,27-30H,18-21H2,1-2H3/t25-,27+,28-,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H34N2O6
Molecular Weight 542.62
AlogP 3.78
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 77.54
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 72
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 72

Cross References

Resources Reference
ChEMBL CHEMBL2263469
PubChem 76312300
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