4-ALLYL-6-(7-ALLYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE

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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 YCMLMPPKHTZPHJ-UHFFFAOYSA-N
Smiles Fc1cc2OCC(=O)N(CC=C)c2cc1N3N=Nc4c(cnn4CC=C)C3=O
InChI
InChI=1S/C18H15FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h3-4,7-9H,1-2,5-6,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15FN6O3
Molecular Weight 382.35
AlogP 2.62
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 92.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 3.4-100
Brassica rapa subsp. oleifera
- - - - 12.7-100
Digitaria sanguinalis
- - - - 0-92.3
Echinochloa crus-galli
- - - - 0.2-96.5
Zea mays
- 16.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2253459
PubChem 25138999
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