O-METHOXY-N6-BENZYLADENOSINE

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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 RDBVQLRPLJFYBG-SCFUHWHPSA-N
Smiles COc1ccccc1CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O
InChI
InChI=1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N5O5
Molecular Weight 387.39
AlogP 0.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 134.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 8700-8709.64 - - -

Cross References

Resources Reference
ChEMBL CHEMBL225785
PubChem 10407877
SureChEMBL SCHEMBL639745
CONTENTS