6-CHLORO-N-(3-IODO-4-METHYLPHENYL)-PYRAZINE-2-CARBOXAMIDE


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	PVADVGOEETXCEQ-UHFFFAOYSA-N
Smiles	Cc1ccc(NC(=O)c2cncc(Cl)n2)cc1I
InChI	InChI=1S/C12H9ClIN3O/c1-7-2-3-8(4-9(7)14)16-12(18)10-5-15-6-11(13)17-10/h2-6H,1H3,(H,16,18)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H9ClIN3O
Molecular Weight	373.58
AlogP	2.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.88
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Lipophilicity, log P of the compound	None	3.33
Antialgal activity in green algae Chlorella vulgaris assessed as reduction of chlorophyll content	Chlorella vulgaris	None
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) chloroplasts assessed as decrease in oxygen evolution measured after irradiated with 250 W halogen lamp by herbicidal assay in presence of electron acceptor 2,6-dichlorophenol-indophenol	Spinacia oleracea	51000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2252780
PubChem	49767410

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).