(S)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(4-METHOXYBENZYLAMINO)PROPANAMIDE

/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 BGKAZCRPXVHBSE-KTQBOKQISA-N
Smiles CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)NCc3ccc(OC)cc3
InChI
InChI=1S/C19H28N2O6/c1-19(2)26-17-16(24-4)15(25-18(17)27-19)13(9-14(20)22)21-10-11-5-7-12(23-3)8-6-11/h5-8,13,15-18,21H,9-10H2,1-4H3,(H2,20,22)/t13-,15+,16-,17+,18+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28N2O6
Molecular Weight 380.44
AlogP -0.02
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 101.27
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 30
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 30

Cross References

Resources Reference
ChEMBL CHEMBL2263212
PubChem 76312274
CONTENTS