| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.001210 | 2 |
|
434.456 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H22N6O4/c29-11-15-17(30)18(31)21(32-15)28-20-16(27-22(28)26-14-9-5-2-6-10-14)19(23-12-24-20)25-13-7-3-1-4-8-13/h1-10,12,15,17-18,21,29-31H,11H2,(H,26,27)(H,23,24,25)/t15-,17-,18-,21-/m1/s1 |
| InChI Key | UOQMLQAYRLLNNH-QTQZEZTPSA-N |
| SMILES | OC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C22H22N6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.925 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 137.580 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | IC50 | = | 90.0 | nM | Inhibitory activity against Human Recombinant Adenosine Kinase | CHEMBL1144426 |