(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(4-(TRIFLUOROMETHOXY)BENZYLTHIO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

/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 MMDRCAWXEQUPEZ-LSCFUAHRSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc23
InChI
InChI=1S/C18H17F3N4O5S/c19-18(20,21)30-10-3-1-9(2-4-10)6-31-16-12-15(22-7-23-16)25(8-24-12)17-14(28)13(27)11(5-26)29-17/h1-4,7-8,11,13-14,17,26-28H,5-6H2/t11-,13-,14-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17F3N4O5S
Molecular Weight 458.41
AlogP 3.11
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 148.05
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 24774.22-24800 - 141000 -

Cross References

Resources Reference
ChEMBL CHEMBL432688
PubChem 3009571
CONTENTS