N-(2-METHOXYPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE

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Molecule Category Free-form
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 NIIRKOFYJLPGRE-UHFFFAOYSA-N
Smiles COc1ccccc1Nc2nnc(C)cc2c3cccc(c3)C(F)(F)F
InChI
InChI=1S/C19H16F3N3O/c1-12-10-15(13-6-5-7-14(11-13)19(20,21)22)18(25-24-12)23-16-8-3-4-9-17(16)26-2/h3-11H,1-2H3,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16F3N3O
Molecular Weight 359.35
AlogP 5.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 47.04
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 4-30
Brassica rapa subsp. oleifera
- - - - 6-9
Digitaria
- - - - 0-0
Echinochloa crus-galli
- - - - 0-11
Spirodela polyrhiza
- - - - 62-82

Cross References

Resources Reference
ChEMBL CHEMBL2253296
PubChem 25023093
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