(3-(1-(PHENYLETHYLCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYLPHENYLETHYLCARBAMATE

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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 FQTITMODXPBKGH-UHFFFAOYSA-N
Smiles CC(C(=O)NCCc1ccccc1)c2cccc(c2)C(OC(=O)NCCc3ccccc3)c4ccccc4
InChI
InChI=1S/C33H34N2O3/c1-25(32(36)34-22-20-26-12-5-2-6-13-26)29-18-11-19-30(24-29)31(28-16-9-4-10-17-28)38-33(37)35-23-21-27-14-7-3-8-15-27/h2-19,24-25,31H,20-23H2,1H3,(H,34,36)(H,35,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H34N2O3
Molecular Weight 506.63
AlogP 6.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 67.42
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 18.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- - - - 18.9
Homo sapiens
- 14000 - - -
Mus musculus
- 8200-13000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1170395
PubChem 46837725
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