(S)-1-(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-ZDUSSCGKSA-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-/m0/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 1.15 ug.mL-1
Fungicidal activity against Penicillium digitatum at 50 mg/l at 26 degC after 48 hr by growth inhibition test Penicillium digitatum 95.0 %
Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method Penicillium digitatum 150.0 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 63000.0 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 79000.0 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 104000.0 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 56000.0 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 49000.0 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 109000.0 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 85.0 %
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 71.0 %
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 70.0 %
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 81.0 %
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 88.0 %
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 88.0 %
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 95.0 %
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 97.0 %
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 83.0 %
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 96.0 %
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 96.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228881
PubChem 25170868
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