1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-4-(2-NITROBENZYLIDENEAMINO)-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	NFMXPRDFVPTQNC-BRJLIKDPSA-N
Smiles	Cc1cc(C)nc(n1)N2CCN(CN3N=C(N(\N=C\c4ccccc4[N+](=O)[O-])C3=S)C(F)(F)F)CC2
InChI	InChI=1S/C21H22F3N9O2S/c1-14-11-15(2)27-19(26-14)30-9-7-29(8-10-30)13-31-20(36)32(18(28-31)21(22,23)24)25-12-16-5-3-4-6-17(16)33(34)35/h3-6,11-12H,7-10,13H2,1-2H3/b25-12+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H22F3N9O2S
Molecular Weight	521.52
AlogP	4.33
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	141.36
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	36.0

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	10.2 %
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	39.3 %
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	77.2 %
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	88.4 %
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	46.5 %
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	87.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229072
PubChem	46209905

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).