3-((5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-N-HYDROXY-3-(PIPERIDIN-1-YL)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 VEADPBBUPYXCSQ-KEAPPQJHSA-N
Smiles CC1(C)O[C@H]2O[C@H](C(CC(=O)NO)N3CCCCC3)[C@H](OCc4ccccc4)[C@H]2O1
InChI
InChI=1S/C22H32N2O6/c1-22(2)29-20-19(27-14-15-9-5-3-6-10-15)18(28-21(20)30-22)16(13-17(25)23-26)24-11-7-4-8-12-24/h3,5-6,9-10,16,18-21,26H,4,7-8,11-14H2,1-2H3,(H,23,25)/t16?,18-,19+,20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H32N2O6
Molecular Weight 420.5
AlogP 1.46
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 89.49
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 69
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 23-69

Cross References

Resources Reference
ChEMBL CHEMBL2262902
PubChem 76312246
CONTENTS