PYRIDALYL

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UNII QTD92Z2P2Z
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 ...

Structure

InChI Key AEHJMNVBLRLZKK-UHFFFAOYSA-N
Smiles FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
InChI
InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Cl4F3NO3
Molecular Weight 491.12
AlogP 6.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 40.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Toxicity in Cyprinidae (carp fish) Cyprinidae 10.0 ug.mL-1
Acute toxicity in Rattus norvegicus (rat) compound administered through inhalation Rattus norvegicus 2.01 ug.mL-1
Acute toxicity in Rattus norvegicus (rat) compound administered intradermally Rattus norvegicus 2000.0 mg.kg-1
Acute toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 5000.0 mg.kg-1
Solubility of the compound in water None 0.15 ppb
Octanol-water partition co-efficient, log P of the compound at 20 degC None 8.1
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality compound applied topically measured after 3 days Spodoptera litura 24.4 ng
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality compound applied topically measured after 2 days Spodoptera litura 50.1 ng
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as inhibition of emergence as adult at 1.56 to 25 ng applied topically Spodoptera litura None
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as abnormal body shape at 1.56 to 25 ng applied topically Spodoptera litura None
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 1.56 to 25 ng applied topically measured after 5 days Spodoptera litura None
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as inhibition of ecdysis at 1.56 to 25 ng applied topically measured after 5 days Spodoptera litura None
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as burn scar on the area where compound applied at 1.56 to 6.25 ng applied topically measured after 4 days Spodoptera litura None
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 25 ng applied topically measured after 5 days Spodoptera litura None
Insecticidal activity against fifth-instar Spodoptera litura larvae at 1.56 to 25 ng applied topically measured up to 1 day Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as decrease in body elasticity at 50 to 400 ng applied topically Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as decrease in mobility at 50 to 400 ng applied topically Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as decrease in vigor at 50 to 400 ng applied topically Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as flaccid paralysis at 50 to 400 ng applied topically Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 50 ng applied topically measured after 6 hr Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 400 ng applied topically measured after 2 hr Spodoptera litura 100.0 %
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 200 ng applied topically measured after 3 hr Spodoptera litura 100.0 %
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 400 ng applied topically measured after 1 hr Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 200 ng applied topically measured after 1 hr Spodoptera litura None
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 100 ng applied topically measured after 6 hr Spodoptera litura 100.0 %
Acute insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality at 50 ng applied topically measured within 3 days Spodoptera litura 50.0 %
Insecticidal activity against fifth-instar Spodoptera litura larvae assessed as mortality compound applied topically measured after 1 day Spodoptera litura 57.3 ng
Ultrastructural effect on Spodoptera frugiperda (fall armyworm) sf9 cells assessed as dissociation of polysomes and nuclear swelling at 1 uM measured 4 to 6 hr by electron microscopy Spodoptera frugiperda None
Ultrastructural effect on Spodoptera frugiperda (fall armyworm) sf9 cells assessed as mitochondria with disarranged cristae at 1 uM measured 8 hr by electron microscopy Spodoptera frugiperda None
Ultrastructural effect on Spodoptera frugiperda (fall armyworm) sf9 cells assessed as swollen mitochondria at 1 uM measured for 8 hr by electron microscopy Spodoptera frugiperda None
Ultrastructural effect on Spodoptera frugiperda (fall armyworm) sf9 cells assessed as low density matrix mitochondria at 1 uM measured 4 to 6 hr by electron microscopy Spodoptera frugiperda None
Ultrastructural effect on Spodoptera frugiperda (fall armyworm) sf9 cells assessed as decrease in mitochondrial number at 1 uM measured 4 to 6 hr by electron microscopy Spodoptera frugiperda None
Ultrastructural effect on Spodoptera frugiperda (fall armyworm) sf9 cells assessed as enlarged mitochondria at 1 uM measured 4 to 6 hr by electron microscopy Spodoptera frugiperda None
Insecticidal activity against Spodoptera litura larvae assessed as midgut and ganglia at 100 ng measured after 6 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as muscular and fat tissues underlying the epidermis at 100 ng measured after 6 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as dorsal aorta at 100 ng measured after 6 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as shorten microvillous projections epidermal cell at 100 ng measured after 6 hr by ultrastructural analysis/electron Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as condensed and shrunken epidermal cell at 100 ng measured after 6 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as diluted Golgi apparatus in epidermal cell at 100 ng measured after 6 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as diluted rough endoplasmic reticula in epidermal cell at 100 ng measured after 6 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as swollen mitochondria in epidermal cell at 100 ng measured after 6 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as paralysis at 100 ng measured after 6 hr Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as enlarged mitochondria in epidermal cell at 100 ng measured after 4 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as condensed nuclei in epidermal cell at 100 ng measured after 4 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as decrease in mobility at 100 ng measured after 4 hr Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed intracytoplasmic ultrastructures of the epidermal cell at 100 ng measured after 2 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as epidermal cell nuclear change at 100 ng measured after 2 hr by ultrastructural analysis/electron microscopy Spodoptera litura None
Insecticidal activity against Spodoptera litura larvae assessed as symptoms at 100 ng measured after 2 hr Spodoptera litura None
Insecticidal activity against third-instar larvae of Plutella xylostella (diamondback moth) fed on compound treated cabbage leaves assessed as mortality at 6.25 mg/l after 3 days relative to control Plutella xylostella 65.0 %
Insecticidal activity against third-instar larvae of Plutella xylostella (diamondback moth) fed on compound treated cabbage leaves assessed as mortality at 25 mg/l after 3 days relative to control Plutella xylostella 100.0 %
Insecticidal activity against third-instar larvae of Plutella xylostella (diamondback moth) fed on compound treated cabbage leaves assessed as mortality at 100 mg/l after 3 days relative to control Plutella xylostella 100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae reared on 10 ug/mL compound pre-treated cabbage leaf disks assessed as insect mortality measured after 3 days post compound treatment by leaf dipping method Plutella xylostella 37.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae reared on 10 ug/mL compound pre-treated cabbage leaf disks assessed as insect mortality measured after 2 days post compound treatment by leaf dipping method Plutella xylostella 13.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae reared on 100 ug/mL compound pre-treated cabbage leaf disks assessed as insect mortality measured after 2 days post compound treatment by leaf dipping method Plutella xylostella 100.0 %
Inhibition of mitochondrial respiration in Spodoptera litura mitochondria assessed as oxygen consumption at 20 uM at 3:1 minute after addition of 0.2 mM of rotenone and 0.1 mM of succinate (Rvb = 0.5%) Spodoptera litura 0.5 %
Inhibition of mitochondrial respiration in Spodoptera litura mitochondria assessed as oxygen consumption at 20 uM at 2:1 minute after addition of 0.1 mM of ADP (Rvb = 54.4%) Spodoptera litura 53.3 %
Inhibition of mitochondrial respiration in Spodoptera litura mitochondria assessed as oxygen consumption at 20 uM at 1:1 minute after addition of 0.1 mM of ADP (Rvb = 12.2%) Spodoptera litura 12.2 %
Insecticidal activity against Spodoptera litura assessed as mortality at 500 mg/L after 6 days Spodoptera litura 100.0 %
Cytotoxicity against Spodoptera frugiperda (fall armyworm) Sf9 cells assessed as formation of granular structures at 1 to 10 uM after 72 hr by microscopic analysis Spodoptera frugiperda None
Cytotoxicity against Spodoptera frugiperda (fall armyworm) Sf9 cells at 0.01 to 10 uM after 72 hr by trypan blue dye exclusion test Spodoptera frugiperda None
Cytotoxicity against Spodoptera frugiperda (fall armyworm) Sf9 cells at 0.01 uM Spodoptera frugiperda None
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells at 0.1 uM after 24 hr by luminescent cell viability assay Spodoptera frugiperda None
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells at 0.01 uM after 24 hr by luminescent cell viability assay Spodoptera frugiperda None
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells at 10 uM after 2 hr by luminescent cell viability assay Spodoptera frugiperda None
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells at 1 uM after 8 hr by luminescent cell viability assay Spodoptera frugiperda None
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells at 1 to 10 uM after 20 to 24 hr by luminescent cell viability assay Spodoptera frugiperda None
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells after 20 to 24 hr by luminescent cell viability assay Spodoptera frugiperda None

Cross References

Resources Reference
ChEMBL CHEMBL2136658
FDA SRS QTD92Z2P2Z
PubChem 11488729
SureChEMBL SCHEMBL83386
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