4-(3,4-DIMETHYLBENZYLIDENEAMINO)-1-((4-(4-METHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE


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	XKJWWQRYNPCJFU-UVHMKAGCSA-N
Smiles	Cc1ccnc(n1)N2CCN(CN3N=C(N(\N=C\c4ccc(C)c(C)c4)C3=S)C(F)(F)F)CC2
InChI	InChI=1S/C22H25F3N8S/c1-15-4-5-18(12-16(15)2)13-27-33-19(22(23,24)25)29-32(21(33)34)14-30-8-10-31(11-9-30)20-26-7-6-17(3)28-20/h4-7,12-13H,8-11,14H2,1-3H3/b27-13+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H25F3N8S
Molecular Weight	490.55
AlogP	5.12
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	95.55
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 10 ug/mL at 28 degC	Echinochloa crus-galli	0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 100 ug/mL at 28 degC	Echinochloa crus-galli	27.8 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 10 ug/mL at 28 degC	Brassica rapa subsp. oleifera	0.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 100 ug/mL at 28 degC	Brassica rapa subsp. oleifera	11.2 %
Fungicidal activity against Sclerotinia sclerotiorum in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Sclerotinia sclerotiorum	51.9 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Pseudoperonospora cubensis	69.5 %
Fungicidal activity against Ascochyta citrallina in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Ascochyta	70.0 %
Fungicidal activity against Pseudomonas syringae pv. lachrymans in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Pseudomonas syringae pv. lachrymans	22.0 %
Fungicidal activity against Corynespora cassiicola in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Corynespora cassiicola	38.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229064
PubChem	46209775

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).