N-(3,4-DIMETHOXYPHENYLETHYL)-3,4-DIMETHOXYPHENYLACETAMIDE

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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 KDIKNBJFJOYFNY-UHFFFAOYSA-N
Smiles COc1ccc(CCNC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChI
InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25NO5
Molecular Weight 359.42
AlogP 2.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 66.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0-5.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - - 5.7-5.9
Equus caballus
- - - - 0-1.7

Cross References

Resources Reference
ChEMBL CHEMBL1875355
PubChem 67318
SureChEMBL SCHEMBL248400
ZINC ZINC00638975
CONTENTS