[[(5-CHLORO-2-PYRIDINYL)AMINO]METHYLENE]-1,1-BISPHOSPHONATE

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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 BNMYZGAZFGNKTH-UHFFFAOYSA-N
Smiles OP(=O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
InChI
InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9ClN2O6P2
Molecular Weight 302.55
AlogP 0.94
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 159.6
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryza sativa
- 69000-1040000 - - 13.9-52.8

Cross References

Resources Reference
ChEMBL CHEMBL54714
PDB CBQ
PubChem 405389
SureChEMBL SCHEMBL4255981
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