(2R,3R,4S,5R)-2-(6-(7-HYDROXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-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 QJGCTOHTASXNLV-UEXBNONGSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCc5ccc(O)cc45)ncnc23
InChI
InChI=1S/C20H23N5O5/c26-7-14-16(28)17(29)20(30-14)25-9-23-15-18(21-8-22-19(15)25)24-13-3-1-2-10-4-5-11(27)6-12(10)13/h4-6,8-9,13-14,16-17,20,26-29H,1-3,7H2,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N5O5
Molecular Weight 413.43
AlogP 1.03
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 145.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 24940203.91 -

Cross References

Resources Reference
ChEMBL CHEMBL2236006
PubChem 14348684
CONTENTS