BIS(2,2,2-TRIFLUOROETHYL)(1-(2-AMINO-6-(2,3-DIHYDROBENZOFURAN-5-YLTHIO)-9H-PURIN-9-YL)PROPAN-2-YLOXY)METHYLPHOSPHONATE

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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 QFPCMDPJQVGTRX-UHFFFAOYSA-N
Smiles CC(Cn1cnc2c(Sc3ccc4OCCc4c3)nc(N)nc12)OCP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI
InChI=1S/C21H22F6N5O5PS/c1-12(35-11-38(33,36-8-20(22,23)24)37-9-21(25,26)27)7-32-10-29-16-17(32)30-19(28)31-18(16)39-14-2-3-15-13(6-14)4-5-34-15/h2-3,6,10,12H,4-5,7-9,11H2,1H3,(H2,28,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22F6N5O5PS
Molecular Weight 601.46
AlogP 4.02
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 158.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis B virus
- 150-610 - - -
Homo sapiens
- 2933000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237814
PubChem 76315385
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