3-(2-CHLOROPYRIDIN-4-YL)-3-(3,4-DIMETHYLPHENYL)-N-PHENETHYLACRYLAMIDE

/static/temp/default.svg Search structure
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 RMOZCXMJTPXIAE-JWGURIENSA-N
Smiles Cc1ccc(cc1C)\C(=C\C(=O)NCCc2ccccc2)\c3ccnc(Cl)c3
InChI
InChI=1S/C24H23ClN2O/c1-17-8-9-20(14-18(17)2)22(21-11-13-26-23(25)15-21)16-24(28)27-12-10-19-6-4-3-5-7-19/h3-9,11,13-16H,10,12H2,1-2H3,(H,27,28)/b22-16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClN2O
Molecular Weight 390.91
AlogP 5.58
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 28.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality after 72 hr Bursaphelenchus xylophilus 252.36 mg/L
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality after 48 hr Bursaphelenchus xylophilus 314.58 mg/L
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality after 24 hr Bursaphelenchus xylophilus 429.66 mg/L
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 72 hr relative to control Bursaphelenchus xylophilus 45.15 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 48 hr relative to control Bursaphelenchus xylophilus 21.49 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 24 hr relative to control Bursaphelenchus xylophilus 14.73 %
Antifungal activity against Colletotrichum lindemuthianum assessed as inhibition of mycelium growth at 50 ug/ml relative to control Colletotrichum lindemuthianum 55.97 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelium growth at 50 ug/ml relative to control Sclerotinia sclerotiorum 72.0 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 50 ug/ml relative to control Botryotinia fuckeliana 67.0 %
Antifungal activity against Phytophthora parasitica assessed as inhibition of mycelium growth at 50 ug/ml relative to control Phytophthora parasitica 1.61 %
Antifungal activity against Puccinia asparagi assessed as inhibition of mycelium growth at 50 ug/ml relative to control Puccinia asparagi 35.82 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelium growth at 50 ug/ml relative to control Rhizoctonia solani 76.77 %
Antifungal activity against Valsa mali assessed as inhibition of mycelium growth at 50 ug/ml relative to control Valsa mali 52.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2272426
PubChem 76323447
CONTENTS