ETHYL 3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE


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	NHSSYSPNPUTJDX-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3ccc(Cl)c(c3)C(F)(F)F
InChI	InChI=1S/C15H11ClF3N5O3S/c1-3-27-13(25)10-11-20-22-23(14(26)24(11)21-12(10)28-2)7-4-5-9(16)8(6-7)15(17,18)19/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H11ClF3N5O3S
Molecular Weight	433.79
AlogP	5.65
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	114.45
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 10 ug/mL for 65 hr at 28 +/- 1 degC by cup test	Echinochloa crus-galli	0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 100 ug/mL for 65 hr at 28 +/- 1 degC by cup test	Echinochloa crus-galli	26.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth of rape seed at 10 ug/mL for 65 hr at 28 +/- 1 degC by root test	Brassica rapa subsp. oleifera	22.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth of rape seed at 100 ug/mL for 65 hr at 28 +/- 1 degC by root test	Brassica rapa subsp. oleifera	24.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253520
PubChem	16108192

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).