TRIADIMEFON

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Synonyms
Molecule Category Free-form
UNII 1HW039CJF0
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 WURBVZBTWMNKQT-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
InChI
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16ClN3O2
Molecular Weight 293.75
AlogP 3.64
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 57.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
41000 - - - 84
Botrytis
- - - - 84
Colletotrichum gossypii
19000 - - - 95-95
Dothiorella gregaria
317000 - - - 61-61
Fusarium graminearum
163000 - - - 72
Fusarium oxysporum
40000 - - - 86
Penicillium digitatum
- - 420-990 - 0-100
Rhizoctonia solani
14000 - - - 90-90

Cross References

Resources Reference
ChEMBL CHEMBL520897
FDA SRS 1HW039CJF0
PubChem 39385
SureChEMBL SCHEMBL21204
CONTENTS