| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000104 | 2 |
|
267.245 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1 |
| InChI Key | OIRDTQYFTABQOQ-HGOUYRHRSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C10H13N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -1.980 | Computed by RDKit |
| Heavy Atom Count | 19 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 139.540 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | IC50 | = | 1000.0 | nM | Inhibitory activity against human recombinant adenosine kinase | CHEMBL1136804 |