(2R,3R,4S,5R)-2-(6-(4-FLUOROBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-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 VTIXNKKIYJGASE-LSCFUAHRSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(F)cc4)ncnc23
InChI
InChI=1S/C17H18FN5O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18FN5O4
Molecular Weight 375.35
AlogP 0.46
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 125.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 20600-20606.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL225730
PubChem 10317325
SureChEMBL SCHEMBL639947
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