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 HJJVPARKXDDIQD-UHFFFAOYSA-N
Smiles Clc1ccc(c(Cl)c1)C2(Cn3cncn3)CC(Br)CO2
InChI
InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12BrCl2N3O
Molecular Weight 377.06
AlogP 3.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 39.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as inhibition of mycelial radial growth Rhizoctonia solani AG-1 IA 4.81 mg/L Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as inhibition of mycelial radial growth Rhizoctonia solani AG-1 IA 0.097 ug.mL-1
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 100 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 0.7 mm
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 1 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 8.2 mm
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 10 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 3.6 mm
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 0.1 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 17.9 mm
Antifungal activity against Fusarium culmorum infected durum wheat assessed as reduction in deoxynivalenol content in crop Fusarium culmorum 43.0 %
Resistance index, ratio of EC50 for prochloraz-resistant Oculimacula yallundae isolate ProR2 to EC50 for prochloraz-susceptible Oculimacula yallundae isolate ProS by germ tube elongation inhibition assay Oculimacula yallundae 1.0
Resistance index, ratio of EC50 for prochloraz-resistant Oculimacula yallundae isolate ProR1 to EC50 for prochloraz-susceptible Oculimacula yallundae isolate ProS by germ tube elongation inhibition assay Oculimacula yallundae 0.6
Resistance index, ratio of EC50 for prochloraz-resistant Oculimacula yallundae isolate ProR2 to EC50 for prochloraz-susceptible Oculimacula yallundae isolate ProS by mycelial growth inhibition assay Oculimacula yallundae 0.5
Resistance index, ratio of EC50 for prochloraz-resistant Oculimacula yallundae isolate ProR1 to EC50 for prochloraz-susceptible Oculimacula yallundae isolate ProS by mycelial growth inhibition assay Oculimacula yallundae 0.3
Fungicidal activity against prochloraz-susceptible Oculimacula yallundae isolate ProS assessed as inhibition of germ tube elongation incubated at 19 degC in dark for 48 hr Oculimacula yallundae 0.8 ug.mL-1
Fungicidal activity against prochloraz-susceptible Oculimacula yallundae isolate ProS assessed as inhibition of mycelial growth in presence of 10 g glucose incubated at 19 degC in dark for 4 weeks Oculimacula yallundae 1.5 ug.mL-1
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by germ tube elongation assay Oculimacula yallundae 2.5
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for wild type Oculimacula yallundae TriS by germ tube elongation assay Oculimacula yallundae 83.0
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by germ tube elongation assay Oculimacula yallundae 1.2
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for wild type Oculimacula yallundae TriS by germ tube elongation assay Oculimacula yallundae 40.0
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 to EC50 for wild type Oculimacula yallundae TriS by germ tube elongation assay Oculimacula yallundae 33.0
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by mycelial growth inhibition assay Oculimacula yallundae 2.0
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 to EC50 for wild type Oculimacula yallundae TriS by mycelial growth inhibition assay Oculimacula yallundae 5.0
Selectivity index, ratio of EC50 for Oculimacula acuformis to EC50 for Oculimacula yallundae in presence of 10 g glucose by mycelial growth inhibition assay None 8.5
Fungicidal activity against Oculimacula yallundae assessed as inhibition of mycelial growth in presence of 10 g glucose incubated at 19 degC in dark for 4 weeks Oculimacula yallundae 0.2 ug.mL-1
Fungicidal activity against Oculimacula acuformis assessed as inhibition of mycelial growth in presence of 10 g glucose incubated at 19 degC in dark for 4 weeks Oculimacula acuformis 1.5 ug.mL-1
Selectivity index, ratio of EC50 for Oculimacula acuformis to EC50 for Oculimacula yallundae by germ tube elongation inhibition assay None 27.0
Fungicidal activity against Oculimacula yallundae assessed as inhibition of germ tube elongation incubated at 19 degC in dark for 48 hr Oculimacula yallundae 0.03 ug.mL-1
Fungicidal activity against Oculimacula acuformis assessed as inhibition of germ tube elongation incubated at 19 degC in dark for 48 hr Oculimacula acuformis 0.8 ug.mL-1
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for wild type Oculimacula yallundae TriS by mycelial growth inhibition assay Oculimacula yallundae 10.0
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by mycelial growth inhibition assay Oculimacula yallundae 2.0
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for wild type Oculimacula yallundae TriS by mycelial growth inhibition assay Oculimacula yallundae 10.0

Cross References

Resources Reference
ChEMBL CHEMBL271579
SureChEMBL SCHEMBL22340