(CYCLOHEXYLAMINO)METHYLENEDIPHOSPHONIC ACID

/static/temp/default.svg Search structure
Synonyms
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 GBBBPWVJGMFZGX-UHFFFAOYSA-N
Smiles OP(=O)(O)C(NC1CCCCC1)P(=O)(O)O
InChI
InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H17NO6P2
Molecular Weight 273.16
AlogP 0.89
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 146.71
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryza sativa
- 461000-1110000 - - 32.7-50.5

Cross References

Resources Reference
ChEMBL CHEMBL56253
PubChem 405386
SureChEMBL SCHEMBL8370913
CONTENTS