| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000301 | 2 |
|
444.495 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C24H24N6O3/c1-14-19(31)20(32)23(33-14)30-22-18(28-24(30)27-16-8-3-2-4-9-16)21(25-13-26-22)29-12-11-15-7-5-6-10-17(15)29/h2-10,13-14,19-20,23,31-32H,11-12H2,1H3,(H,27,28)/t14-,19-,20-,23-/m1/s1 |
| InChI Key | LXCXBRDVOKYSOA-DVHMWJAFSA-N |
| SMILES | C[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C24H24N6O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 2.903 | Computed by RDKit |
| Heavy Atom Count | 33 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 108.560 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | IC50 | = | 200.0 | nM | Inhibitory activity against Human Recombinant Adenosine Kinase | CHEMBL1144426 |