5-[3-CHLORO-5-(4-ETHOXYPHENYL)THIOPHEN-2-YL]-3-(2,6-DIFLUOROPHENYL)-1-METHYL-1H-[1,2,4]TRIAZOLE


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	WNNCZSVANIHWQS-UHFFFAOYSA-N
Smiles	CCOc1ccc(cc1)c2cc(Cl)c(s2)c3nc(nn3C)c4c(F)cccc4F
InChI	InChI=1S/C21H16ClF2N3OS/c1-3-28-13-9-7-12(8-10-13)17-11-14(22)19(29-17)21-25-20(26-27(21)2)18-15(23)5-4-6-16(18)24/h4-11H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H16ClF2N3OS
Molecular Weight	431.89
AlogP	6.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	68.18
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) second-instar larvae infested five weeks old cotton plants followed by compound 250 ppm compound spraying after insect oviposit assessed as insect mortality measured 13 days post compound treatment under green house conditions	Bemisia tabaci	None
Insecticidal activity against Trichoplusia ni (cabbage looper) second-instar larvae infested on 400 ppm compound pre-treated cabbage leaf disk assessed as insect mortality measured 5 days post compound treatment under green house conditions	Trichoplusia ni	50.0 %
Insecticidal activity against Spodoptera exigua second-instar larvae feeded on 400 ppm compound treated lepidopteran diet assessed as insect mortality measured 5 days post compound treatment under green house conditions	Spodoptera exigua	60.0 %
Insecticidal activity against Heliothis virescens (tobacco budworm) second-instar larvae infested on 400 ppm compound pre-treated cotton cotyledon disk assessed as insect mortality measured 5 days post compound treatment under green house conditions	Heliothis virescens	90.0 %
Insecticidal activity against female Tetranychus urticae (two-spotted spider mite) infested cotton leaf disks followed by 2.5 ppm compound spraying after oviposit assessed as insect mortality measured after 6 days post compound application under green house conditions	Tetranychus urticae	80.0 %
Insecticidal activity against Aphis gossypii (cotton aphid) infested one week old Crookneck squash plants assessed as insect mortality at 50 ppm measured after 3 days post compound application under green house conditions	Aphis gossypii	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2251909
PubChem	22065177
SureChEMBL	SCHEMBL5727639

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).