P-CYANO-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 IREPDRNDMVFTIH-SCFUHWHPSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(cc4)C#N)ncnc23
InChI
InChI=1S/C18H18N6O4/c19-5-10-1-3-11(4-2-10)6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,6-7H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N6O4
Molecular Weight 382.37
AlogP 0.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 149.34
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 8298.51-8300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263377
PubChem 10429975
SureChEMBL SCHEMBL638874
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