(BENZYLAMINO)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 VFUPNPFGBGLUSA-UHFFFAOYSA-N
Smiles OP(=O)(O)C(NCc1ccccc1)P(=O)(O)O
InChI
InChI=1S/C8H13NO6P2/c10-16(11,12)8(17(13,14)15)9-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H2,10,11,12)(H2,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13NO6P2
Molecular Weight 281.14
AlogP 0.61
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 146.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryza sativa
- - - - 89.1-109.1

Cross References

Resources Reference
ChEMBL CHEMBL2251368
PubChem 21514036
SureChEMBL SCHEMBL11053978
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