2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)-5-METHYLBENZO[D]OXAZOLE

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Search structure


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	PFOSZACDIDPKLV-UHFFFAOYSA-N
Smiles	Cc1ccc2oc(nc2c1)c3cc(F)c(F)c(Cl)c3F
InChI	InChI=1S/C14H7ClF3NO/c1-6-2-3-10-9(4-6)19-14(20-10)7-5-8(16)13(18)11(15)12(7)17/h2-5H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H7ClF3NO
Molecular Weight	297.66
AlogP	5.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	26.03
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity	Reference
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 800 fold dilutions measured after 30 days (Rvb = 100%)	Tetranychus urticae	65.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 800 fold dilutions measured after 23 days (Rvb = 100%)	Tetranychus urticae	51.4 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 800 fold dilutions measured after 16 days (Rvb = 100%)	Tetranychus urticae	75.3 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 800 fold dilutions measured after 8 days (Rvb = 100%)	Tetranychus urticae	86.5 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 800 fold dilutions measured after 3 days (Rvb = 100%)	Tetranychus urticae	93.7 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 400 fold dilutions measured after 30 days (Rvb = 100%)	Tetranychus urticae	43.9 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 400 fold dilutions measured after 23 days (Rvb = 100%)	Tetranychus urticae	38.9 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 400 fold dilutions measured after 16 days (Rvb = 100%)	Tetranychus urticae	71.1 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 400 fold dilutions measured after 8 days (Rvb = 100%)	Tetranychus urticae	108.8 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) on strawberry plant assessed as average number of adult females mites at 400 fold dilutions measured after 3 days (Rvb = 100%)	Tetranychus urticae	93.3 %
Ratio of LC50 for kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) to LC50 for kelthane-sensitive strain Tetranychus urticae (two-spotted spider mite) assessed as egg mortality measured after 2 days by leaf disk method	Tetranychus urticae	0.84
Acaricidal activity against kelthane-sensitive strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as egg mortality measured after 2 days by leaf disk method	Tetranychus urticae	20.4 ppm
Acaricidal activity against kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as egg mortality measured after 2 days by leaf disk method	Tetranychus urticae	17.1 ppm
Ratio of LC50 for kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) to LC50 for kelthane-sensitive strain Tetranychus urticae assessed as adult mortality measured after 2 days by leaf disk method	Tetranychus urticae	1.69
Acaricidal activity against kelthane-sensitive strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as adult mortality measured after 2 days by leaf disk method	Tetranychus urticae	71.6 ppm
Acaricidal activity against kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as adult mortality measured after 2 days by leaf disk method	Tetranychus urticae	120.8 ppm
Acaricidal activity against Panonychus citri in compound treated lemon leaf assessed as adult mortality	Panonychus citri	None
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as egg mortality measured after 2 days by leaf disk method	Tetranychus urticae	154.0 ppm
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as adult mortality measured after 2 days by leaf disk method	Tetranychus urticae	35.0 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2272267
PubChem	76308862

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).