1-METHYL-5-(P-TOLYLOXY)-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	NBDHBIPRVVNHCQ-LIMNOBDPSA-N
Smiles	Cc1ccc(Oc2c(\C=N\OCc3cnc(Cl)s3)c(nn2C)C(F)(F)F)cc1
InChI	InChI=1S/C17H14ClF3N4O2S/c1-10-3-5-11(6-4-10)27-15-13(14(17(19,20)21)24-25(15)2)8-23-26-9-12-7-22-16(18)28-12/h3-8H,9H2,1-2H3/b23-8+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H14ClF3N4O2S
Molecular Weight	430.83
AlogP	4.88
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	15.7 %
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	43.6 %
Fungicidal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Mycosphaerella arachidis	5.9 %
Fungicidal activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Botryosphaeria berengeriana	21.0 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Fusarium graminearum	23.8 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 50 ug/ml at 23 degC after 3 days	Alternaria solani	34.6 %
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	95.3 %
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	85.4 %
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	3.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251273
PubChem	25156931

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).