PYRIDIN-3-YL-ETHYL-DIPHOSPHATE

/static/temp/default.svg Search structure
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 SMIWJXJRPPYIHA-UHFFFAOYSA-N
Smiles OP(=O)(O)OP(=O)(O)OCCc1cccnc1
InChI
InChI=1S/C7H11NO7P2/c9-16(10,11)15-17(12,13)14-5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H,12,13)(H2,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11NO7P2
Molecular Weight 283.11
AlogP 0.04
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
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
- 9100 - 1200 -

Cross References

Resources Reference
ChEMBL CHEMBL2251821
PubChem 46236745
CONTENTS