PYRIMORPH

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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 QEUOHPLVFSQWME-CYVLTUHYSA-N
Smiles CC(C)(C)c1ccc(cc1)\C(=C\C(=O)N2CCOCC2)\c3ccnc(Cl)c3
InChI
InChI=1S/C22H25ClN2O2/c1-22(2,3)18-6-4-16(5-7-18)19(17-8-9-24-20(23)14-17)15-21(26)25-10-12-27-13-11-25/h4-9,14-15H,10-13H2,1-3H3/b19-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25ClN2O2
Molecular Weight 384.9
AlogP 4.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 42.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Induction of morphological changes in Phytophthora capsici assessed as distortion of vacuoles and vesicles in dense bodies at 10 ug/mL by transmission electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as increase in dense bodies at 10 ug/mL by transmission electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as induction of distortion of cell wall at 10 ug/mL by transmission electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as induction of multilayered cell wall development at 10 ug/mL by transmission electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as reduction in number of vesicles at 5 ug/mL by transmission electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as increase in extensive cell wall proliferation at 5 ug/mL by transmission electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as increase in abnormal mycelial configurations at 10 ug/mL by scanning electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as increase in mycelial ramifications at 10 ug/mL by scanning electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as increase in mycelial colony density at 10 ug/mL by scanning electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as abnormal mycelial growth at 10 ug/mL by scanning electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as increase in mycelial colony density at 5 ug/mL by scanning electron microscopy Phytophthora capsici None
Induction of morphological changes in Phytophthora capsici assessed as abnormal mycelial growth at 5 ug/mL by scanning electron microscopy Phytophthora capsici None
Inhibition of intact mycelial respiration of Phytophthora capsici assessed as superpose rate of oxygen consumption at 100 ug/mL in presence of sodium phosphate Phytophthora capsici 5.22 %
Inhibition of intact mycelial respiration of Phytophthora capsici assessed as superpose rate of oxygen consumption at 100 ug/mL in presence of iodoacetic acid Phytophthora capsici 32.61 %
Inhibition of intact mycelial respiration of Phytophthora capsici assessed as superpose rate of oxygen consumption at 100 ug/mL in presence of malonic acid Phytophthora capsici 18.31 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL in presence of sodium phosphate Phytophthora capsici 44.03 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL in presence of iodoacetic acid Phytophthora capsici 60.2 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL in presence of malonic acid Phytophthora capsici 51.8 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL Phytophthora capsici 40.95 %
Inhibition of zoospore release of Phytophthora capsici at 100 ug/mL Phytophthora capsici 95.0 %
Inhibition of zoospore release of Phytophthora capsici at 50 ug/mL Phytophthora capsici 94.0 %
Inhibition of zoospore release of Phytophthora capsici at 25 ug/mL Phytophthora capsici 80.0 %
Inhibition of zoospore release of Phytophthora capsici at 6 ug/mL Phytophthora capsici 58.0 %
Inhibition of zoospore release of Phytophthora capsici at 12 ug/mL Phytophthora capsici 65.0 %
Inhibition of zoospore release of Phytophthora capsici Phytophthora capsici 45.66 ug ml-1 Inhibition of zoospore release of Phytophthora capsici Phytophthora capsici 4.92 ug.mL-1
Inhibition of cytospore germination of Phytophthora capsici after 24 hr Phytophthora capsici 8.16 ug ml-1 Inhibition of cytospore germination of Phytophthora capsici after 24 hr Phytophthora capsici 0.09 ug.mL-1
Inhibition of sporangia formation of Phytophthora capsici treated 240 min after sporangia incubation followed by compound exposure for 60 min by light microscopy Phytophthora capsici 3.21 ug ml-1 Inhibition of sporangia formation of Phytophthora capsici treated 240 min after sporangia incubation followed by compound exposure for 60 min by light microscopy Phytophthora capsici 0.17 ug.mL-1
Inhibition of cytospore germination of Phytophthora capsici at 2 ug/mL after 24 hr Phytophthora capsici 84.0 %
Inhibition of cytospore germination of Phytophthora capsici at 1 ug/mL after 24 hr Phytophthora capsici 71.0 %
Inhibition of cytospore germination of Phytophthora capsici at 0.2 ug/mL after 24 hr Phytophthora capsici 56.0 %
Inhibition of cytospore germination of Phytophthora capsici at 0.5 ug/mL after 24 hr Phytophthora capsici 68.0 %
Inhibition of cytospore germination of Phytophthora capsici at 0.1 ug/mL after 24 hr Phytophthora capsici 54.0 %
Inhibition of sporangia formation of Phytophthora capsici at 2 ug/mL treated 240 min after sporangia incubation followed by compound exposure for 60 min by light microscopy Phytophthora capsici 85.0 %
Inhibition of sporangia formation of Phytophthora capsici at 1 ug/mL treated 240 min after sporangia incubation followed by compound exposure for 60 min by light microscopy Phytophthora capsici 75.0 %
Inhibition of sporangia formation of Phytophthora capsici at 0.5 ug/mL treated 240 min after sporangia incubation followed by compound exposure for 60 min by light microscopy Phytophthora capsici 66.0 %
Inhibition of sporangia formation of Phytophthora capsici at 0.2 ug/mL treated 240 min after sporangia incubation followed by compound exposure for 60 min by light microscopy Phytophthora capsici 57.0 %
Inhibition of sporangia formation of Phytophthora capsici at 0.1 ug/mL treated 240 min after sporangia incubation followed by compound exposure for 60 min by light microscopy Phytophthora capsici 52.0 %
Inhibition of mycelial radial growth of Phytophthora capsici incubated at 25 degC for 5 days Phytophthora capsici 5.71 ug ml-1 Inhibition of mycelial radial growth of Phytophthora capsici incubated at 25 degC for 5 days Phytophthora capsici 1.84 ug.mL-1
Inhibition of mycelial radial growth of Phytophthora capsici at 5 ug/mL incubated at 25 degC for 5 days in presence of 5 ug/mL ATP Phytophthora capsici 72.0 %
Inhibition of mycelial radial growth of Phytophthora capsici at 5 ug/mL incubated at 25 degC for 5 days in presence of 1 ug/mL ATP Phytophthora capsici 75.0 %
Inhibition of mycelial radial growth of Phytophthora capsici at 10 ug/mL incubated at 25 degC for 5 days in absence of 5 ug/mL ATP Phytophthora capsici 98.0 %
Inhibition of mycelial radial growth of Phytophthora capsici at 10 ug/mL incubated at 25 degC for 5 days in presence of 5 ug/mL ATP Phytophthora capsici 77.0 %
Inhibition of mycelial radial growth of Phytophthora capsici at 10 ug/mL incubated at 25 degC for 5 days in presence of 1 ug/mL ATP Phytophthora capsici 78.1 %
Inhibition of mycelial radial growth of Phytophthora capsici at 5 ug/mL incubated at 25 degC for 5 days Phytophthora capsici 81.0 %
Inhibition of mycelial radial growth of Phytophthora capsici at 2 ug/mL incubated at 25 degC for 5 days Phytophthora capsici 57.0 %
Inhibition of mycelial radial growth of Phytophthora capsici at 1 ug/mL incubated at 25 degC for 5 days Phytophthora capsici 28.0 %
Inhibition of mycelial radial growth of Phytophthora capsici at 0.6 ug/mL incubated at 25 degC for 5 days Phytophthora capsici 9.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelium growth at 50 ug/ml relative to control Sclerotinia sclerotiorum 79.0 %
Antifungal activity against Puccinia asparagi assessed as inhibition of mycelium growth at 50 ug/ml relative to control Puccinia asparagi 66.5 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelium growth at 50 ug/ml relative to control Rhizoctonia solani 97.2 %

Cross References

Resources Reference
ChEMBL CHEMBL2227745
PubChem 46220487
SureChEMBL SCHEMBL325300
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