(S)-3-BENZYL-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 TZSSLIIKQKXCOQ-GPDNFFQDSA-N
Smiles CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(Cc4ccccc4)C(=O)N3Cc5ccccc5O
InChI
InChI=1S/C26H30N2O7/c1-26(2)34-23-22(32-3)21(33-24(23)35-26)18-13-20(30)28(14-16-9-5-4-6-10-16)25(31)27(18)15-17-11-7-8-12-19(17)29/h4-12,18,21-24,29H,13-15H2,1-3H3/t18-,21+,22-,23+,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30N2O7
Molecular Weight 482.53
AlogP 1.95
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 97.77
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 22

Cross References

Resources Reference
ChEMBL CHEMBL2262895
PubChem 76308548
CONTENTS