METHYL 2-(2-CHLORO-4-FLUORO-5-(3-THIOXOTETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZIN-1(3H)-YLIDENEAMINO)PHENYLTHIO)ACETATE


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	QKAKQVQVRZNCMP-JXAWBTAJSA-N
Smiles	COC(=O)CSc1cc(\N=C\2/SC(=S)N3CCCCN23)c(F)cc1Cl
InChI	InChI=1S/C15H15ClFN3O2S3/c1-22-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(23)25-14/h6-7H,2-5,8H2,1H3/b18-14-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H15ClFN3O2S3
Molecular Weight	419.94
AlogP	5.0
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	127.83
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy	Zea mays	120.23 nM
Inhibition of Protoporphyrinogen IX oxidase in Scenedesmus acutus assessed as protoporphyrin IX level per ml of packed cell volume by HPLC	Scenedesmus acutus	34.1 nmol
Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane production after 20 hr by gas chromatography	Scenedesmus acutus	389.05 nM
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectrophotometry	Scenedesmus acutus	190.55 nM
Growth inhibition of Scenedesmus acutus assessed as reduction in packed cell volume	Scenedesmus acutus	245.47 nM
Growth inhibition of Echinochloa esculenta assessed as reduction of root growth	Echinochloa esculenta	269.15 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2268932

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).