(PYRIMIDIN-2-YLAMINO)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 BYYCOCMCTFIRHL-UHFFFAOYSA-N
Smiles OP(=O)(O)C(Nc1ncccn1)P(=O)(O)O
InChI
InChI=1S/C5H9N3O6P2/c9-15(10,11)5(16(12,13)14)8-4-6-2-1-3-7-4/h1-3,5H,(H,6,7,8)(H2,9,10,11)(H2,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N3O6P2
Molecular Weight 269.09
AlogP -0.37
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 172.48
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryza sativa
- - - - 42.3-76.8

Cross References

Resources Reference
ChEMBL CHEMBL98862
PubChem 15239454
SureChEMBL SCHEMBL7797073
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