2-AMINO-6-(3-FLUORO-4-METHOXYL-PHENYLTHIO)-9-[2-(PHOSPHONOMETHOXY)ETHYL]PURINE BIS(2,2,2-TRIFLUOROETHYL)ESTER

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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 WPAVUVBTAZRKBP-UHFFFAOYSA-N
Smiles COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1F
InChI
InChI=1S/C19H19F7N5O5PS/c1-33-13-3-2-11(6-12(13)20)38-16-14-15(29-17(27)30-16)31(9-28-14)4-5-34-10-37(32,35-7-18(21,22)23)36-8-19(24,25)26/h2-3,6,9H,4-5,7-8,10H2,1H3,(H2,27,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19F7N5O5PS
Molecular Weight 593.41
AlogP 3.77
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 158.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis B virus
- 820-930 - - -
Homo sapiens
- 2403000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237813
PubChem 76319059
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