3-(4-TERT-BUTYLPHENYL)-3-(2-CHLOROPYRIDIN-4-YL)-N-(3,4-DIMETHOXYPHENETHYL)ACRYLAMIDE

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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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CELGSAPWEZLYGV-NKFKGCMQSA-N
Smiles	COc1ccc(CCNC(=O)\C=C(\c2ccc(cc2)C(C)(C)C)/c3ccnc(Cl)c3)cc1OC
InChI	InChI=1S/C28H31ClN2O3/c1-28(2,3)22-9-7-20(8-10-22)23(21-13-15-30-26(29)17-21)18-27(32)31-14-12-19-6-11-24(33-4)25(16-19)34-5/h6-11,13,15-18H,12,14H2,1-5H3,(H,31,32)/b23-18-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H31ClN2O3
Molecular Weight	479.01
AlogP	5.98
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	60.45
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity	Reference
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	38.82 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 24 hr relative to control	Bursaphelenchus xylophilus	4.33 %
Antifungal activity against Colletotrichum lindemuthianum assessed as inhibition of mycelium growth at 50 ug/ml relative to control	Colletotrichum lindemuthianum	22.39 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelium growth at 50 ug/ml relative to control	Sclerotinia sclerotiorum	53.0 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 50 ug/ml relative to control	Botryotinia fuckeliana	48.0 %
Antifungal activity against Phytophthora parasitica assessed as inhibition of mycelium growth at 50 ug/ml relative to control	Phytophthora parasitica	-8.06 %
Antifungal activity against Puccinia asparagi assessed as inhibition of mycelium growth at 50 ug/ml relative to control	Puccinia asparagi	23.13 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelium growth at 50 ug/ml relative to control	Rhizoctonia solani	14.84 %
Antifungal activity against Valsa mali assessed as inhibition of mycelium growth at 50 ug/ml relative to control	Valsa mali	18.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272432
PubChem	76316081

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).