| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000089 | 2 |
|
369.381 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H19N5O4/c1-2-12-22-13-16(21-10-6-4-3-5-7-10)19-9-20-17(13)23(12)18-15(26)14(25)11(8-24)27-18/h2-7,9,11,14-15,18,24-26H,1,8H2,(H,19,20,21)/t11-,14-,15-,18-/m1/s1 |
| InChI Key | LUFONISLOJXURL-XKLVTHTNSA-N |
| SMILES | C=Cc1nc2c(Nc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C18H19N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.824 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | 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 | = | 300.0 | nM | Inhibitory activity against Human Recombinant Adenosine Kinase | CHEMBL1144426 |