(E)-ETHYL 3-[(S)-1-PHENYLETHYLAMINO]-3-(4-BROMOPHENYLAMINO)-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 UVAJSUFUVXKJBM-HLAUDOPJSA-N
Smiles CCOC(=O)\C(=C(/N[C@@H](C)c1ccccc1)\Nc2ccc(Br)cc2)\C#N
InChI
InChI=1S/C20H20BrN3O2/c1-3-26-20(25)18(13-22)19(24-17-11-9-16(21)10-12-17)23-14(2)15-7-5-4-6-8-15/h4-12,14,23-24H,3H2,1-2H3/b19-18+/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20BrN3O2
Molecular Weight 414.3
AlogP 4.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 74.14
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 0-0
Brassica rapa subsp. oleifera
- - - - 1.29-35.26
Echinochloa crus-galli
- - - - 10-34.29
Homo sapiens
- - - - 19.3-24.7
Tobacco mosaic virus
- - - - 0-3.4

Cross References

Resources Reference
ChEMBL CHEMBL2269613
PubChem 11524463
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