| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.001053 | 2 |
|
389.437 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H19N5O4S/c1-27-17-21-11-14(20-9-5-3-2-4-6-9)18-8-19-15(11)22(17)16-13(25)12(24)10(7-23)26-16/h2-6,8,10,12-13,16,23-25H,7H2,1H3,(H,18,19,20)/t10-,12-,13-,16-/m1/s1 |
| InChI Key | MPSYCXGMJNXUHL-XNIJJKJLSA-N |
| SMILES | CSc1nc2c(Nc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C17H19N5O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.903 | Computed by RDKit |
| Heavy Atom Count | 27 | 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 | 125.550 | 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 | CHEMBL1144426 |