(PHENYLAMINO)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 XVNZXEWQQDCZSM-UHFFFAOYSA-N
Smiles OP(=O)(O)C(Nc1ccccc1)P(=O)(O)O
InChI
InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h1-5,7-8H,(H2,9,10,11)(H2,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11NO6P2
Molecular Weight 267.11
AlogP 0.88
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 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryza sativa
- - - - 44.3-107.5

Cross References

Resources Reference
ChEMBL CHEMBL2440580
PubChem 450256
SureChEMBL SCHEMBL7796889
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