1-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3,5-DIMETHYL-4-NITRO-1H-PYRAZOLE


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	ICQKSILUWVAZSW-UHFFFAOYSA-N
Smiles	Cc1nn(c(C)c1[N+](=O)[O-])c2cc(OCC#C)c(Cl)cc2F
InChI	InChI=1S/C14H11ClFN3O3/c1-4-5-22-13-7-12(11(16)6-10(13)15)18-9(3)14(19(20)21)8(2)17-18/h1,6-7H,5H2,2-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H11ClFN3O3
Molecular Weight	323.71
AlogP	4.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	72.87
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Inhibition of protoporphyrinogen IX oxidase in Scenedesmus acutus assessed as protoporphyrin IX level per ml of packed cell volume at 1 uM after 1 hr by HPLC	Scenedesmus acutus	20.3 nmol
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	2.63 nM
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectrophotometry	Scenedesmus acutus	891.25 nM
Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane production after 20 hr by gas chromatography	Scenedesmus acutus	6309.57 nM
Growth inhibition of Scenedesmus acutus assessed as reduction in packed cell volume	Scenedesmus acutus	812.83 nM
Growth inhibition of Scenedesmus acutus assessed as packed cell volume per ml of algal culture volume after 16 hr (Rvb = 3.8 ul pcv/ml)	Scenedesmus acutus	2.5 uL/ml
Phytotoxicity against Scenedesmus acutus assessed as inhibition of chlorophyll content after 16 hr by spectrophotometry relative to untreated control	Scenedesmus acutus	46.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272831
PubChem	184612
SureChEMBL	SCHEMBL9663820

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).