[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]DIALLYLAMINE


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 ...


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

Structure


InChI Key	IHRGMQHAUKJNKI-UHFFFAOYSA-N
Smiles	Clc1ccc(C(CN(CC=C)CC=C)Cn2cncn2)c(Cl)c1
InChI	InChI=1S/C17H20Cl2N4/c1-3-7-22(8-4-2)10-14(11-23-13-20-12-21-23)16-6-5-15(18)9-17(16)19/h3-6,9,12-14H,1-2,7-8,10-11H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H20Cl2N4
Molecular Weight	351.27
AlogP	4.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	33.95
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Inhibition of 14alpha-demethylase in Ustilago maydis ATCC 14826 assessed as increase in 14-methyl sterols levels at 0.01 to 100 mg/L measured after 18 hr post compound treatment	Ustilago maydis	None
Inhibition of squalene epoxidase in Ustilago maydis ATCC 14826 assessed as effect on squalene level at 0.01 to 100 mg/L measured after 18 hr post compound treatment	Ustilago maydis	None
Antifungal activity against Phytophthora infestans infected 125 ug/mL compound pre-treated six-leaves stage tomato plant seedlings assessed as inhibition of disease measured after 7 days post fungal inoculation	Phytophthora infestans	0.0 %
Antifungal activity against Blumeria graminis f. sp. tritici infected in 125 ug/mL compound pre-treated 7 day old tomato plants assessed as inhibition of wheat powdery mildew disease measured after 10 days post fungal inoculation	Blumeria graminis f. sp. tritici	30.0 %
Antifungal activity against Puccinia recondita infected 125 ug/mL compound pre-treated 7 day old tomato plants assessed as inhibition of wheat brown rust disease measured after 10 days post fungal inoculation	Puccinia recondita	25.0 %
Fungicidal activity against Ustilago maydis ATCC 14826 assessed as inhibition of fungal cell count	Ustilago maydis	0.22 ug.mL-1
Fungicidal activity against Pyrenophora teres assessed as inhibition of radial growth	Pyrenophora teres	6.5 ug.mL-1
Fungicidal activity against Fusarium graminearum assessed as inhibition of radial growth	Fusarium graminearum	100.0 ug.mL-1
Fungicidal activity against Oculimacula yallundae assessed as inhibition of radial growth	Oculimacula yallundae	3.6 ug.mL-1
Fungicidal activity against Cercospora beticola assessed as inhibition of radial growth	Cercospora beticola	2.6 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of radial growth	Botryotinia fuckeliana	10.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2252053
PubChem	23634977

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).

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).