(3-(1-(BENZYLOXYCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYLBENZYLOXYCARBAMATE

/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 HBKANXWNCLYMSA-UHFFFAOYSA-N
Smiles CC(C(=O)NOCc1ccccc1)c2cccc(c2)C(OC(=O)NOCc3ccccc3)c4ccccc4
InChI
InChI=1S/C31H30N2O5/c1-23(30(34)32-36-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)38-31(35)33-37-22-25-14-7-3-8-15-25/h2-20,23,29H,21-22H2,1H3,(H,32,34)(H,33,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30N2O5
Molecular Weight 510.58
AlogP 5.78
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 85.89
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 40.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- - - - 40.8
Homo sapiens
- 14000 - - -
Mus musculus
- 9700-11000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1172091
PubChem 46837588
CONTENTS