(P-TOLYLAMINO)METHYLENEDIPHOSPHONIC ACID

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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 FVJHDPVFVSTFKH-UHFFFAOYSA-N
Smiles Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChI
InChI=1S/C8H13NO6P2/c1-6-2-4-7(5-3-6)9-8(16(10,11)12)17(13,14)15/h2-5,8-9H,1H3,(H2,10,11,12)(H2,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13NO6P2
Molecular Weight 281.14
AlogP 1.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 146.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Inhibition of Arabidopsis thaliana P5C reductase catalytic activity assessed as inhibition of NADPH oxidation at 340 nm OD at 0.2 mM by NADPH oxidation assay Arabidopsis thaliana 109.5 %
Inhibition of Arabidopsis thaliana P5C reductase catalytic activity assessed as residual concentration of enzyme at 535 nm OD at 0.5 mM by P5C utilization assay Arabidopsis thaliana 98.2 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid at 1 mM after 15 min by biosynthetic assay Oryza sativa 14.3 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase at 1 mM after 30 min by hemibiosynthetic assay Oryza sativa 57.6 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase at 1 mM by transferase assay Oryza sativa 93.8 %
Effect on amino acid pool in Oryza sativa cv. Gigante vercellese (rice) cells assessed as total amino acid content per gram fresh weight of culture at 0.5 mM after 48 hr (Rvb = 24.65 +/- 0.97 umol) Oryza sativa 22.91 %
Effect on amino acid pool in Oryza sativa cv. Gigante vercellese (rice) cells assessed as glutamine content per gram fresh weight of culture at 0.5 mM after 48 hr (Rvb = 4.24 +/- 0.35 umol) Oryza sativa 2.95 %
Effect on amino acid pool in Oryza sativa cv. Gigante vercellese (rice) cells assessed as serine content per gram freshweight of culture at 0.5 mM after 48 hr (Rvb = 0.60 +/- 0.09 umol) Oryza sativa 0.6 %
Effect on amino acid pool in Oryza sativa cv. Gigante vercellese (rice) cells assessed as asparagine content per gram freshweight of culture at 0.5 mM after 48 hr (Rvb = 3.18 +/- 0.25 umol) Oryza sativa 0.61 %
Effect on amino acid pool in Oryza sativa cv. Gigante vercellese (rice) cells assessed as glutamic acid content per gram freshweight of culture at 0.5 mM after 48 hr (Rvb = 0.75 +/- 0.07 umol) Oryza sativa 2.97 %
Effect on amino acid pool in Oryza sativa cv. Gigante vercellese (rice) cells assessed as aspartic acid content per gram freshweight of culture at 0.5 mM after 48 hr (Rvb = 1.10 +/- 0.26 umol) Oryza sativa 0.76 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid after 15 min by biosynthetic assay Oryza sativa 170000.0 nM
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase after 30 min by hemibiosynthetic assay Oryza sativa 774000.0 nM
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase by transferase assay Oryza sativa None

Cross References

Resources Reference
ChEMBL CHEMBL2440439
PubChem 13738810
SureChEMBL SCHEMBL11570312
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