N-(1-(4-FLUOROPHENYL)ETHYL)-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 PFRQWJATOYSRTN-UHFFFAOYSA-N
Smiles CC(Nc1nnc(C)cc1c2cccc(c2)C(F)(F)F)c3ccc(F)cc3
InChI
InChI=1S/C20H17F4N3/c1-12-10-18(15-4-3-5-16(11-15)20(22,23)24)19(27-26-12)25-13(2)14-6-8-17(21)9-7-14/h3-11,13H,1-2H3,(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17F4N3
Molecular Weight 375.36
AlogP 5.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 37.81
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 1-1
Brassica rapa subsp. oleifera
- - - - 0-13
Digitaria
- - - - 28-57
Echinochloa crus-galli
- - - - 0-14
Spirodela polyrhiza
- - - - 47-79

Cross References

Resources Reference
ChEMBL CHEMBL2253288
PubChem 25022972
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