(2S,3S,4R,5R)-2-(FLUOROMETHYL)-5-(6-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII KK74JH2JTT
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 LESLGDYUXNSVSS-SDBHATRESA-N
Smiles O[C@@H]1[C@@H](CF)O[C@H]([C@@H]1O)n2cnc3c(NC4CCOCC4)ncnc23
InChI
InChI=1S/C15H20FN5O4/c16-5-9-11(22)12(23)15(25-9)21-7-19-10-13(17-6-18-14(10)21)20-8-1-3-24-4-2-8/h6-9,11-12,15,22-23H,1-5H2,(H,17,18,20)/t9-,11-,12-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20FN5O4
Molecular Weight 353.35
AlogP -0.54
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 114.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 25.12-5011.87 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 25.12-5011.87 -

Cross References

Resources Reference
ChEMBL CHEMBL2261343
FDA SRS KK74JH2JTT
PubChem 9819926
SureChEMBL SCHEMBL6661352
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