S-(+)-IMAZETHAPYR

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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 XVOKUMIPKHGGTN-HNNXBMFYSA-N
Smiles CCc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(c1)C(=O)O
InChI
InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19N3O3
Molecular Weight 289.33
AlogP 2.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 91.65
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Effect on cell organelles in root tip statocytes in Zea mays (maize) seedlings at 400 ug/L measured 48 hr post dose by transmission electron microscopy Zea mays None
Induction of ultrastructure damage of root tip statocytes in Zea mays (maize) seedlings assessed as reduction in starch grain size at 400 ug/L measured 48 hr post dose by transmission electron microscopy Zea mays None
Induction of ultrastructure damage of root tip statocytes in Zea mays (maize) seedlings at 400 ug/L measured 48 hr post dose by transmission electron microscopy Zea mays None
Reduction of root hair growth in Zea mays (maize) seedlings at 400 ug/L measured 48 hr post dose by microscopy Zea mays None
Reduction in root tips in Zea mays (maize) seedlings at 100 ug/L Zea mays None
Reduction in root tips in Zea mays (maize) seedlings at 100 to 800 ug/L Zea mays None
Effect on root surface area in Zea mays (maize) seedlings at 100 to 800 ug/L Zea mays None
Effect on root volume in Zea mays (maize) seedlings at 100 to 800 ug/L Zea mays None
Increase in root diameter in Zea mays (maize) seedlings at 100 to 800 ug/L Zea mays None
Phytotoxicity in Zea mays assessed (maize) as total root length measured per plant at 400 ug/L measured 5 days post compound treatment (Rvb = 12.32 +/- 1.46 cm) Zea mays 7.2 cm
Phytotoxicity in Zea mays assessed (maize) as total root length measured per plant at 800 ug/L measured 5 days post compound treatment (Rvb = 12.32 +/- 1.46 cm) Zea mays 6.1 cm
Phytotoxicity in Zea mays assessed (maize) as total root length measured per plant at 200 ug/L measured 5 days post compound treatment (Rvb = 12.32 +/- 1.46 cm) Zea mays 8.9 cm
Phytotoxicity in Zea mays (maize) assessed as shoot height at 800 ug/L measured 5 days post compound treatment (Rvb = 6.89 +/- 0.30 cm) Zea mays 5.1 cm
Phytotoxicity in Zea mays (maize) assessed as total root length measured per plant at 100 ug/L measured 5 days post compound treatment (Rvb = 12.32 +/- 1.46 cm) Zea mays 9.4 cm
Phytotoxicity in Zea mays (maize) assessed as shoot height at 200 ug/L measured 5 days post compound treatment (Rvb = 6.89 +/- 0.30 cm) Zea mays 6.3 cm
Phytotoxicity in Zea mays (maize) assessed as shoot height at 400 ug/L measured 5 days post compound treatment (Rvb = 6.89 +/- 0.30 cm) Zea mays 5.7 cm
Phytotoxicity in Zea mays (maize) assessed as shoot height at 100 ug/L measured 5 days post compound treatment (Rvb = 6.89 +/- 0.30 cm) Zea mays 6.5 cm
Phytotoxicity in Zea mays (maize) assessed as root dry weight assessed per 10 plants at 800 ug/L measured 5 days post compound treatment (Rvb = 42.8 +/- 0.7 mg) Zea mays 29.6 mg
Phytotoxicity in Zea mays (maize) assessed as root dry weight assessed per 10 plants at 200 ug/L measured 5 days post compound treatment (Rvb = 42.8 +/- 0.7 mg) Zea mays 35.1 mg
Phytotoxicity in Zea mays (maize) assessed as root dry weight assessed per 10 plants at 400 ug/L measured 5 days post compound treatment (Rvb = 42.8 +/- 0.7 mg) Zea mays 30.3 mg
Phytotoxicity in Zea mays (maize) assessed as root dry weight assessed per 10 plants at 100 ug/L measured 5 days post compound treatment (Rvb = 42.8 +/- 0.7 mg) Zea mays 36.6 mg
Phytotoxicity in Zea mays (maize) assessed as shoot dry weight assessed per 10 plants at 400 ug/L measured 5 days post compound treatment (Rvb = 101.2 +/- 4.5 mg) Zea mays 85.4 mg
Phytotoxicity in Zea mays (maize) assessed as shoot dry weight assessed per 10 plants at 800 ug/L measured 5 days post compound treatment (Rvb = 101.2 +/- 4.5 mg) Zea mays 75.6 mg
Phytotoxicity in Zea mays (maize) assessed as shoot dry weight assessed per 10 plants at 200 ug/L measured 5 days post compound treatment (Rvb = 101.2 +/- 4.5 mg) Zea mays 101.3 mg
Phytotoxicity in Zea mays (maize) assessed as shoot dry weight assessed per 10 plants at 100 ug/L measured 5 days post compound treatment (Rvb = 101.2 +/- 4.5 mg) Zea mays 100.0 mg
Inhibition of in vitro ALS activity in first leaf of the plant grew out Zea mays (maize) seedlings measured at 520 OD/ mg of protein/hr at 800 ug/L at 37 degC Zea mays 2.06 /hr
Inhibition of in vitro ALS activity in first leaf of the plant grew out Zea mays (maize) seedlings measured at 520 OD/ mg of protein/hr at 400 ug/L at 37 degC Zea mays 3.18 /hr
Inhibition of in vitro ALS activity in first leaf of the plant grew out Zea mays (maize) seedlings measured at 520 OD/ mg of protein/hr at 200 ug/L at 37 degC Zea mays 6.34 /hr
Inhibition of in vitro ALS activity of Zea mays (maize) at 25 mg/L at 37 degC Zea mays None
Inhibition of in vitro ALS activity in first leaf of the plant grew out Zea mays (maize) seedlings measured at 520 OD/ mg of protein/hr at 100 ug/L at 37 degC Zea mays 7.96 /hr
Inhibition of in vitro ALS activity of Zea mays (maize) at 200 ug/L at 37 degC Zea mays 3.8 %

Cross References

Resources Reference
ChEMBL CHEMBL2228910
PubChem 7020450
ZINC ZINC24718372
CONTENTS