4-ALLYL-7-FLUORO-6-(7-METHYL-4-OXO-5-(TRIFLUOROMETHYL)-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-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 HGENQNFGKYMZGM-UHFFFAOYSA-N
Smiles Cn1nc(c2C(=O)N(N=Nc12)c3cc4N(CC=C)C(=O)COc4cc3F)C(F)(F)F
InChI
InChI=1S/C17H12F4N6O3/c1-3-4-26-10-6-9(8(18)5-11(10)30-7-12(26)28)27-16(29)13-14(17(19,20)21)23-25(2)15(13)22-24-27/h3,5-6H,1,4,7H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12F4N6O3
Molecular Weight 424.31
AlogP 3.37
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 92.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 0-1.2
Brassica rapa subsp. oleifera
- - - - 0-12
Digitaria sanguinalis
- - - - 0-0
Echinochloa crus-galli
- - - - 0-13.6
Zea mays
- 3890.45 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2253453
PubChem 25138843
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