N-PHENETHYL-3-(PYRIDIN-4-YL)-3-P-TOLYLACRYLAMIDE

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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 BPDFOHIUOSDKAU-XLNRJJMWSA-N
Smiles Cc1ccc(cc1)\C(=C\C(=O)NCCc2ccccc2)\c3ccncc3
InChI
InChI=1S/C23H22N2O/c1-18-7-9-20(10-8-18)22(21-12-14-24-15-13-21)17-23(26)25-16-11-19-5-3-2-4-6-19/h2-10,12-15,17H,11,16H2,1H3,(H,25,26)/b22-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22N2O
Molecular Weight 342.43
AlogP 4.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 41.99
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 43
Colletotrichum lindemuthianum
- - - - 32.84
Phytophthora parasitica
- - - -
Puccinia asparagi
- - - - 44.03
Rhizoctonia solani
- - - - 15.48
Sclerotinia sclerotiorum
- - - - 16
Valsa mali
- - - - 36

Cross References

Resources Reference
ChEMBL CHEMBL2272417
PubChem 76334275
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