N-(3-CHLOROPHENYL)-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 LLJMFMPAXPQUDV-UHFFFAOYSA-N
Smiles Cc1cc(c(Nc2cccc(Cl)c2)nn1)c3cccc(c3)C(F)(F)F
InChI
InChI=1S/C18H13ClF3N3/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(25-24-11)23-15-7-3-6-14(19)10-15/h2-10H,1H3,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13ClF3N3
Molecular Weight 363.76
AlogP 5.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.81
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 12-38
Brassica rapa subsp. oleifera
- - - - 3-63
Digitaria
- - - - 0-5
Echinochloa crus-galli
- - - - 0-7
Spirodela polyrhiza
- - - - 100-100

Cross References

Resources Reference
ChEMBL CHEMBL2253301
PubChem 25023034
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