(R,E)-ETHYL 2-CYANO-3-(1-PHENYLETHYLAMINO)-3-(2-(3,4,5-TRIMETHOXYBENZOYL)HYDRAZINYL)ACRYLATE

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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 PPIFSUXPNNTMQY-JOJWKMGHSA-N
Smiles CCOC(=O)\C(=C(\NNC(=O)c1cc(OC)c(OC)c(OC)c1)/N[C@H](C)c2ccccc2)\C#N
InChI
InChI=1S/C24H28N4O6/c1-6-34-24(30)18(14-25)22(26-15(2)16-10-8-7-9-11-16)27-28-23(29)17-12-19(31-3)21(33-5)20(13-17)32-4/h7-13,15,26-27H,6H2,1-5H3,(H,28,29)/b22-18+/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N4O6
Molecular Weight 468.5
AlogP 2.71
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 130.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 0-26.32
Brassica rapa subsp. oleifera
- - - - 0-3.13
Echinochloa crus-galli
- - - - 5.71-7.62
Homo sapiens
- - - - 25.1-32.1
Tobacco mosaic virus
- - - - 26.7-46.4

Cross References

Resources Reference
ChEMBL CHEMBL2269616
PubChem 11503707
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