3-BENZYL-1-DODECYL-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE

/static/temp/default.svg Search structure
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 VZRWNPJHXVDDHQ-SXNWAHIISA-N
Smiles CCCCCCCCCCCCN1C(CC(=O)N(Cc2ccccc2)C1=O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC
InChI
InChI=1S/C31H48N2O6/c1-5-6-7-8-9-10-11-12-13-17-20-32-24(26-27(36-4)28-29(37-26)39-31(2,3)38-28)21-25(34)33(30(32)35)22-23-18-15-14-16-19-23/h14-16,18-19,24,26-29H,5-13,17,20-22H2,1-4H3/t24?,26-,27+,28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H48N2O6
Molecular Weight 544.72
AlogP 5.59
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 77.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 36
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 36

Cross References

Resources Reference
ChEMBL CHEMBL2263467
PubChem 76330386
CONTENTS