(3-(1-(BENZYLCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYLBENZYLCARBAMATE

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Synonyms
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 SGHPXTZZZLZTBX-UHFFFAOYSA-N
Smiles CC(C(=O)NCc1ccccc1)c2cccc(c2)C(OC(=O)NCc3ccccc3)c4ccccc4
InChI
InChI=1S/C31H30N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h2-20,23,29H,21-22H2,1H3,(H,32,34)(H,33,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30N2O3
Molecular Weight 478.58
AlogP 6.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 67.42
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 32000 - - 83.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- 32000 - - 83.8
Homo sapiens
- 2700 - - -
Mus musculus
- 10000-14000 - - -
Punta Toro virus
11000 - - - -
Sindbis virus
11000 - - - -
Vesicular stomatitis virus
3000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL1170394
PubChem 46837592
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