(E)-ETHYL 3-[(S)-1-PHENYLETHYLAMINO]-3-(4-NITROPHENYLAMINO)-2-CYANOACRYLATE

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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 BSRMWUGJATZJDM-HLAUDOPJSA-N
Smiles CCOC(=O)\C(=C(/N[C@@H](C)c1ccccc1)\Nc2ccc(cc2)[N+](=O)[O-])\C#N
InChI
InChI=1S/C20H20N4O4/c1-3-28-20(25)18(13-21)19(22-14(2)15-7-5-4-6-8-15)23-16-9-11-17(12-10-16)24(26)27/h4-12,14,22-23H,3H2,1-2H3/b19-18+/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N4O4
Molecular Weight 380.4
AlogP 3.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 119.96
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 0-0
Brassica rapa subsp. oleifera
- - - - 25-32.13
Echinochloa crus-galli
- - - - 13.33-14.29
Homo sapiens
- - - - 0.7-18.1
Tobacco mosaic virus
- - - - 5.3-13.1

Cross References

Resources Reference
ChEMBL CHEMBL2269615
PubChem 11501779
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