| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000989 | 2 | P-CYANO-N6-BENZYLADENOSINE |
|
382.380 | ||||
| Chemical Representations | |
|---|---|
| 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 |
| InChI Key | IREPDRNDMVFTIH-SCFUHWHPSA-N |
| SMILES | N#Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |
| Molecular Formula | C18H18N6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.078 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 149.340 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | IC50 | = | 8298.51 | nM | Inhibition of Toxoplasma gondii adenosine kinase | CHEMBL3045254 |
| Adenosine kinase | IC50 | = | 8300.0 | nM | Inhibition of Toxoplasma gondii adenosine kinase | CHEMBL3045254 |