REL-CIS-2-(4-CHLOROBENZYL)-TRANS-5-ISOPROPYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL

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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 QTYCMDBMOLSEAM-NXHRZFHOSA-N
Smiles CC(C)[C@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3
InChI
InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17-,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24ClN3O
Molecular Weight 333.86
AlogP 4.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 50.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Growth inhibition of Oryza sativa (rice) assessed as growth rate by measuring first sheath length at 250 ug/ml treated as seed treatment 24 hr before emergence measured after 10 days relative to control Oryza sativa 90.7 %
Antifungal activity against Bipolaris oryzae infected in fifth-leaf stage of rice plant assessed as control of brown spot disease at 9 ug/ml treated as foliar application after 6 days Bipolaris oryzae 71.0 %
Antifungal activity against Bipolaris oryzae infected in fifth-leaf stage of rice plant assessed as control of brown spot disease at 38 ug/ml treated as foliar application after 6 days Bipolaris oryzae 98.0 %
Antifungal activity against Bipolaris oryzae infected in fifth-leaf stage of rice plant assessed as control of brown spot disease at 150 ug/ml treated as foliar application after 6 days Bipolaris oryzae 100.0 %
Antifungal activity against Fusarium fujikuroi infected in rice plant assessed as control of bakanae disease at 18 ug/ml treated as seed treatment after 2 weeks Fusarium fujikuroi 52.1 %
Antifungal activity against Fusarium fujikuroi infected in rice plant assessed as control of bakanae disease at 75 ug/ml treated as seed treatment after 2 weeks Fusarium fujikuroi 97.5 %
Antifungal activity against Fusarium fujikuroi infected in rice plant assessed as control of bakanae disease at 300 ug/ml treated as seed treatment after 2 weeks Fusarium fujikuroi 99.6 %
Antifungal activity against Magnaporthe oryzae after 3 days Magnaporthe oryzae 0.01 ug.mL-1 Antifungal activity against Magnaporthe oryzae after 3 days Magnaporthe oryzae 0.03 ug.mL-1
Antifungal activity against Bipolaris oryzae after 3 days Bipolaris oryzae 0.2 ug.mL-1 Antifungal activity against Bipolaris oryzae after 3 days Bipolaris oryzae 0.4 ug.mL-1
Antifungal activity against Fusarium fujikuroi after 3 days Fusarium fujikuroi 0.03 ug.mL-1 Antifungal activity against Fusarium fujikuroi after 3 days Fusarium fujikuroi 0.06 ug.mL-1
Inhibition of Cucumis sativus (cucumber) growth assessed as stem length of first leaf of seedlings measured as growth rate at 125 ug/ml for 24 hr relative to control Cucumis sativus 113.0 %
Inhibition of Triticum aestivum (wheat) Nourin 64 growth assessed as first leaf sheath length of seedlings measured as growth rate at 125 ug/ml for 24 hr relative to control Triticum aestivum 96.0 %
Antifungal activity against Rhizoctonia solani on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Rhizoctonia solani 100.0 ug.mL-1
Antifungal activity against Sclerotinia sclerotiorum on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Sclerotinia sclerotiorum 0.8 ug.mL-1
Antifungal activity against Magnaporthe oryzae on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Magnaporthe oryzae 1.6 ug.mL-1
Antifungal activity against Glomerella cingulata on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Glomerella cingulata 0.4 ug.mL-1
Antifungal activity against Monilinia fructicola on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Monilinia fructicola 0.2 ug.mL-1
Antifungal activity against Fusarium fujikuroi on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Fusarium fujikuroi 0.2 ug.mL-1
Antifungal activity against Fusarium oxysporum f. sp. cucumerinum on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Fusarium oxysporum f. sp. cucumerinum 0.4 ug.mL-1
Antifungal activity against Alternaria mali on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Alternaria mali 3.1 ug.mL-1
Antifungal activity against Botryotinia fuckeliana on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Botryotinia fuckeliana 0.4 ug.mL-1
Antifungal activity against Cercospora beticola on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Cercospora beticola 13.0 ug.mL-1
Antifungal activity against Bipolaris oryzae on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Bipolaris oryzae 13.0 ug.mL-1
Antifungal activity against Colletotrichum lagenaria on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days Colletotrichum lagenaria 0.2 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2286107
PubChem 14556831
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