GAMA-CYHALOTHRIN


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	ZXQYGBMAQZUVMI-WVMOBASUSA-N
Smiles	CC1(C)C(\C=C(/Cl)\C(F)(F)F)C1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2
InChI	InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17?,18-,20?/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H19ClF3NO3
Molecular Weight	449.85
AlogP	5.79
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	59.32
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 35 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC	Apolygus lucorum	3.76
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 30 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC	Apolygus lucorum	2.86
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 20 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC	Apolygus lucorum	1.01
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 25 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC	Apolygus lucorum	1.11
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 35 degC	Apolygus lucorum	95.03 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 30 degC	Apolygus lucorum	72.22 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 25 degC	Apolygus lucorum	27.96 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 20 degC	Apolygus lucorum	25.6 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 15 degC	Apolygus lucorum	25.28 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2270530
PubChem	71464055
SureChEMBL	SCHEMBL13408920

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).