6-(5,7-DIMETHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-4-(PROP-2-YNYL)-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 WMYOBQOUBFOEJB-UHFFFAOYSA-N
Smiles Cc1nn(C)c2N=NN(C(=O)c12)c3cc4N(CC#C)C(=O)COc4cc3F
InChI
InChI=1S/C17H13FN6O3/c1-4-5-23-12-7-11(10(18)6-13(12)27-8-14(23)25)24-17(26)15-9(2)20-22(3)16(15)19-21-24/h1,6-7H,5,8H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13FN6O3
Molecular Weight 368.32
AlogP 2.86
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 92.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 0-30
Brassica rapa subsp. oleifera
- - - - 0-44.4
Digitaria sanguinalis
- - - - 0-57
Echinochloa crus-galli
- - - - 0-15.8
Zea mays
- 234.42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2253454
PubChem 25139306
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