(S)-1-BENZYL-3-(4-BUTYLPHENYL)-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 TYLIBYHOKOITGW-UHZLQASHSA-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(Cc5ccccc5)C2=O
InChI
InChI=1S/C29H36N2O6/c1-5-6-10-19-13-15-21(16-14-19)31-23(32)17-22(30(28(31)33)18-20-11-8-7-9-12-20)24-25(34-4)26-27(35-24)37-29(2,3)36-26/h7-9,11-16,22,24-27H,5-6,10,17-18H2,1-4H3/t22-,24+,25-,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N2O6
Molecular Weight 508.61
AlogP 4.04
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 77.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 25

Cross References

Resources Reference
ChEMBL CHEMBL2263474
PubChem 76312301
CONTENTS