N6-BENZYLADENOSINE

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Synonyms
Molecule Category Free-form
UNII 0M6S0FAH3T
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 MRPKNNSABYPGBF-LSCFUAHRSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4)ncnc23
InChI
InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5O4
Molecular Weight 357.36
AlogP 0.26
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 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 794328.23 - - -

Cross References

Resources Reference
ChEMBL CHEMBL388757
FDA SRS 0M6S0FAH3T
PDB Q8C
PubChem 92208
SureChEMBL SCHEMBL219438
ZINC ZINC01318428
CONTENTS