(6-CHLOROPYRIDIN-3-YL)-METHYL-DIPHOSPHATE

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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 HWMZLVMBHKPTHS-UHFFFAOYSA-N
Smiles OP(=O)(O)OP(=O)(O)OCc1ccc(Cl)nc1
InChI
InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8ClNO7P2
Molecular Weight 303.53
AlogP 0.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 145.8
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aquifex aeolicus
- 3700000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2251820
PDB 2E7
PubChem 46236744
SureChEMBL SCHEMBL1651686
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