| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000605 | 2 | O-NITRO-N6-BENZYLADENOSINE |
|
402.367 | ||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H18N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)23(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 |
| InChI Key | VQGSMNYIKPJMGJ-LSCFUAHRSA-N |
| SMILES | O=[N+]([O-])c1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C17H18N6O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -0.042 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 168.690 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | IC50 | = | 14996.85 | nM | Inhibition of Toxoplasma gondii adenosine kinase | CHEMBL3045254 |
| Adenosine kinase | IC50 | = | 15000.0 | nM | Inhibition of Toxoplasma gondii adenosine kinase | CHEMBL3045254 |