(RS)-INDANOFAN

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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 PMAAYIYCDXGUAP-UHFFFAOYSA-N
Smiles CCC1(CC2(CO2)c3cccc(Cl)c3)C(=O)c4ccccc4C1=O
InChI
InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17ClO3
Molecular Weight 340.8
AlogP 4.25
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 46.67
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Pre-emergence herbicide activity against Zoysia matrella measured 7 days after planting Zoysia matrella 1.0 KgAi/ha
Pre-emergence herbicide activity against Poa annua up to two-leaf stage Poa annua 0.5 KgAi/ha
Pre-emergence herbicide activity against Echinochloa oryzicola after 42 days Echinochloa oryzicola 0.15 KgAi/ha
Pre-emergence herbicide activity against Echinochloa crus-galli (barnyard grass) up to 3-leaf stage Echinochloa crus-galli 0.15 KgAi/ha
Pre-emergence herbicide activity against Echinochloa oryzicola up to three-leaf stage Echinochloa oryzicola 0.15 KgAi/ha
Octanol-water partition co-efficient, log P of the compound in water at 25 degC None 3.59
Solubility of the compound in water at 25 degC None 17.1 ug.mL-1
Herbicidal activity against 2.5 leaf stage of Echinochloa crus-galli (barnyard grass) after 2 weeks under greenhouse condition by pot test Echinochloa crus-galli 0.0524 KgAi/ha Herbicidal activity against 2.5 leaf stage of Echinochloa crus-galli (barnyard grass) after 2 weeks under greenhouse condition by pot test Echinochloa crus-galli 0.0254 KgAi/ha Herbicidal activity against 2.5 leaf stage of Echinochloa crus-galli (barnyard grass) after 2 weeks under greenhouse condition by pot test Echinochloa crus-galli None
Inhibition of very long chain fatty acid elongase-mediated elongation to arachidic acid in Allium ampeloprasum microsome using [14C]-malonate after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 86.0 %
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using [14C]-malonate assessed per vial at 0.1 uM after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 3.6 pmol
Herbicidal activity against Echinochloa crus-galli (barnyard grass) by pot assay Echinochloa crus-galli 0.0524 KgAi/ha
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 71.0 nM
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 1 x 10'-7 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 60.0 10'-7M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 3 x 10'-8 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 31.0 10'-8M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 1 x 10'-8 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 11.0 10'-8M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 3 x 10'-9 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 8.0 nM
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 30.0 nM
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 1 x 10'-7 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 82.0 10'-7M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 3 x 10'-8 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 49.0 10'-8M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 1 x 10'-8 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 19.0 10'-8M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 3 x 10'-9 M after 10 to 20 min by liquid scintillation counting Allium ampeloprasum 9.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2268692
PubChem 11046097
SureChEMBL SCHEMBL65575
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