5-(4-BROMOPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME


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	NTBMSXQTFPRVPA-HCGXMYGOSA-N
Smiles	Cn1nc(c(\C=N\OCc2cnc(Cl)s2)c1Oc3ccc(Br)cc3)C(F)(F)F
InChI	InChI=1S/C16H11BrClF3N4O2S/c1-25-14(27-10-4-2-9(17)3-5-10)12(13(24-25)16(19,20)21)7-23-26-8-11-6-22-15(18)28-11/h2-7H,8H2,1H3/b23-7+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H11BrClF3N4O2S
Molecular Weight	495.7
AlogP	5.14
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	89.77
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Cladosporium cucumerinum assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Cladosporium cucumerinum	17.5 %
Growth regulation of Cucumis sativus (cucumber) seeds assessed as rhizogenesis at 10 ug/ml at 24 degC after 3 days by cucumber cotyledon test	Cucumis sativus	48.5 %
Fungicidal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Mycosphaerella arachidis	9.2 %
Fungicidal activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Botryosphaeria berengeriana	32.9 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Fusarium graminearum	41.6 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Alternaria solani	12.4 %
Insecticidal activity against Aphis medicaginis in soybean tender shoots assessed as mortality at 0.5 mg/ml treated for 5 secs measured after 48 hr	Aphis medicaginis	90.4 %
Insecticidal activity against Aphis medicaginis in soybean tender shoots assessed as mortality at 0.2 mg/ml treated for 5 secs measured after 48 hr	Aphis medicaginis	77.4 %
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) in soybean tender shoots assessed as mortality at 0.2 mg/ml treated for 5 secs measured after 48 hr	Tetranychus cinnabarinus	4.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251278

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).