1-[(3R)-3-(4-FLUOROPHENYL)HEPTYL]-1H-1,2,4-TRIAZOLE

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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 WDPNKKGNWZRQSI-CYBMUJFWSA-N
Smiles CCCC[C@H](CCn1cncn1)c2ccc(F)cc2
InChI
InChI=1S/C15H20FN3/c1-2-3-4-13(9-10-19-12-17-11-18-19)14-5-7-15(16)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20FN3
Molecular Weight 261.34
AlogP 3.98
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 30.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Penicillium digitatum at 26 degC after 48 hr by growth inhibition test Penicillium digitatum 0.88 ug.mL-1
Fungicidal activity against Penicillium digitatum at 50 mg/l at 26 degC after 48 hr by growth inhibition test Penicillium digitatum 100.0 %
Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method Penicillium digitatum 90.0 nM
Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells assessed as absorption spectral changes with maximum at 420-430 nm and trough at 385-400 nm (type II) by binding spectrum method Penicillium digitatum None
In vitro fungicidal activity against Colletotrichum gossypii assessed as mycelial growth inhibition at 26 degC after 48 hr by agar diffusion assay Colletotrichum gossypii 61000.0 nM
In vitro fungicidal activity against Dothiorella gregaria assessed as mycelial growth inhibition at 26 degC after 48 hr by agar diffusion assay Dothiorella gregaria 15000.0 nM
In vitro fungicidal activity against Fusarium graminearum assessed as mycelial growth inhibition at 26 degC after 48 hr by agar diffusion assay Fusarium graminearum 66000.0 nM
In vitro fungicidal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition at 26 degC after 48 hr by agar diffusion assay Botryotinia fuckeliana 61000.0 nM
In vitro fungicidal activity against Rhizoctonia solani assessed as mycelial growth inhibition at 26 degC after 48 hr by agar diffusion assay Rhizoctonia solani 36000.0 nM
In vitro fungicidal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 26 degC after 48 hr by agar diffusion assay Fusarium oxysporum 112000.0 nM
In vitro fungicidal activity against Colletotrichum gossypii assessed as mycelial growth inhibition at 50 mg/l at 26 degC after 48 hr by agar diffusion assay Colletotrichum gossypii 100.0 %
In vitro fungicidal activity against Dothiorella gregaria assessed as mycelial growth inhibition at 50 mg/l at 26 degC after 48 hr by agar diffusion assay Dothiorella gregaria 100.0 %
In vitro fungicidal activity against Fusarium graminearum assessed as mycelial growth inhibition at 50 mg/l at 26 degC after 48 hr by agar diffusion assay Fusarium graminearum 89.0 %
In vitro fungicidal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition at 50 mg/l at 26 degC after 48 hr by agar diffusion assay Botryotinia fuckeliana 100.0 %
In vitro fungicidal activity against Rhizoctonia solani assessed as mycelial growth inhibition at 50 mg/l at 26 degC after 48 hr by agar diffusion assay Rhizoctonia solani 99.0 %
In vitro fungicidal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 50 mg/l at 26 degC after 48 hr by agar diffusion assay Fusarium oxysporum 99.0 %
In vitro fungicidal activity against Colletotrichum gossypii assessed as mycelial growth inhibition at 100 mg/l at 26 degC after 48 hr by agar diffusion assay Colletotrichum gossypii 100.0 %
In vitro fungicidal activity against Dothiorella gregaria assessed as mycelial growth inhibition at 100 mg/l at 26 degC after 48 hr by agar diffusion assay Dothiorella gregaria 100.0 %
In vitro fungicidal activity against Fusarium graminearum assessed as mycelial growth inhibition at 100 mg/l at 26 degC after 48 hr by agar diffusion assay Fusarium graminearum 95.0 %
In vitro fungicidal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition at 100 mg/l at 26 degC after 48 hr by agar diffusion assay Botryotinia fuckeliana 100.0 %
In vitro fungicidal activity against Rhizoctonia solani assessed as mycelial growth inhibition at 100 mg/l at 26 degC after 48 hr by agar diffusion assay Rhizoctonia solani 100.0 %
In vitro fungicidal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 100 mg/l at 26 degC after 48 hr by agar diffusion assay Fusarium oxysporum 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228880
CONTENTS