(3-(1-(ETHOXYCARBAMOIL)ETHYL)PHENYL)(PHENYL)METHYLETHOXYCARBAMATE

/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 MQRCQKIPAZHXJO-UHFFFAOYSA-N
Smiles CCONC(=O)OC(c1ccccc1)c2cccc(c2)C(C)C(=O)NOCC
InChI
InChI=1S/C21H26N2O5/c1-4-26-22-20(24)15(3)17-12-9-13-18(14-17)19(16-10-7-6-8-11-16)28-21(25)23-27-5-2/h6-15,19H,4-5H2,1-3H3,(H,22,24)(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2O5
Molecular Weight 386.44
AlogP 3.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 85.89
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 22.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- - - - 22.3
Homo sapiens
- 313000 - - -
Mus musculus
- 262000-275000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1170348
PubChem 46837587
CONTENTS