1-(3-CHLORO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(4-CHLORO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA

/static/temp/default.svg 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 ...

Structure

InChI Key WOCWDNPBJOCTNS-UHFFFAOYSA-N
Smiles CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c2cc(Cl)nn2c3ncccc3Cl
InChI
InChI=1S/C21H19Cl3N6O2S/c1-10(2)26-19(31)13-8-12(22)7-11(3)17(13)27-21(33)28-20(32)15-9-16(24)29-30(15)18-14(23)5-4-6-25-18/h4-10H,1-3H3,(H,26,31)(H2,27,28,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19Cl3N6O2S
Molecular Weight 525.84
AlogP 6.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 133.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infected Zea mays leaves assessed as larvicidal activity at 20 mg/L measured 2 days post dose Mythimna separata 100.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infected Zea mays leaves assessed as larvicidal activity at 50 mg/L measured 2 days post dose Mythimna separata 100.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infected Zea mays leaves assessed as larvicidal activity at 100 mg/L measured 2 days post dose Mythimna separata 100.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infected Zea mays leaves assessed as larvicidal activity at 200 mg/L measured 2 days post dose Mythimna separata 100.0 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM measured 1 min post dose by electrophysiology method (Rvb = 104.47 +/- 2.33%) Spodoptera exigua 91.49 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.01 mM measured 1 min post dose by electrophysiology method (Rvb = 104.47 +/- 2.33%) Spodoptera exigua 104.96 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM measured 2 min post dose by electrophysiology method (Rvb = 102.75 +/- 2.45%) Spodoptera exigua 84.13 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.001 mM measured 3 min post dose by electrophysiology method (Rvb = 102.75 +/- 2.45%) Spodoptera exigua 97.22 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM measured 3 min post dose by electrophysiology method (Rvb = 101.76 +/- 2.7%) Spodoptera exigua 80.73 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.001 mM measured 3 min post dose by electrophysiology method (Rvb = 101.76 +/- 2.7%) Spodoptera exigua 95.8 %
Inhibition of Ryanodine receptor in Spodoptera exigua neurons assessed as reduction in intracellular calcium level at 1000 mg/L pre-treated with 10 mg/ml heparin and 1 uM thapsigargin by calcium-imaging technique Spodoptera exigua None
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as change in extracellular calcium level at 1000 mg/L measured 10 min post dose by calcium-imaging technique Spodoptera exigua None
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as increase in intracellular calcium level at 1000 mg/L measured 10 min post dose by calcium-imaging technique Spodoptera exigua None
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak intracellular calcium level at 1000 mg/L measured 10 min post dose by calcium-imaging technique relative to initial untreated control Spodoptera exigua 116.86 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as change in peak calcium current at 0.001 mM at -70 mV holding potential measured 1 to 10 min post dose by electrophysiology method Spodoptera exigua None
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM at -70 mV holding potential measured 10 min post dose by electrophysiology method Spodoptera exigua -1.27 nanoampere
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM at -70 mV holding potential measured 5 min post dose by electrophysiology method Spodoptera exigua -1.64 nanoampere
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as change in peak calcium current at 0.1 mM at -70 mV holding potential measured 1 min post dose by electrophysiology method Spodoptera exigua 10.0 mV
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.001 mM measured 8 min post dose by electrophysiology method (Rvb = 90.85 +/- 0.65%) Spodoptera exigua 81.21 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM measured 8 min post dose by electrophysiology method (Rvb = 90.85 +/- 0.65%) Spodoptera exigua 61.01 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.001 mM measured 5 min post dose by electrophysiology method (Rvb = 98.06 +/- 1.01%) Spodoptera exigua 84.44 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM measured 5 min post dose by electrophysiology method (Rvb = 98.06 +/- 1.01%) Spodoptera exigua 70.25 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.001 mM measured 4 min post dose by electrophysiology method (Rvb = 99.66 +/- 1.64%) Spodoptera exigua 90.13 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM measured 4 min post dose by electrophysiology method (Rvb = 99.66 +/- 1.64%) Spodoptera exigua 74.44 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.001 mM measured 10 min post dose by electrophysiology method (Rvb = 85.44 +/- 1.14%) Spodoptera exigua 74.63 %
Inhibition of voltage-dependent L-type calcium channel in Spodoptera exigua neurons assessed as peak calcium current at 0.1 mM measured 10 min post dose by electrophysiology method (Rvb = 85.44 +/- 1.14%) Spodoptera exigua 54.72 %
Insecticidal activity against Culex pipiens pallens (mosquito) fourth-instar larvae assessed as larvicidal activity at 2 mg/L measured 3 days post dose Culex pipiens pallens 40.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infected Zea mays leaves assessed as larvicidal activity at 5 mg/L measured 2 days post dose Mythimna separata 40.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infected Zea mays leaves assessed as larvicidal activity at 10 mg/L measured 2 days post dose Mythimna separata 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2229671
PubChem 66559703
CONTENTS