| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000018 | 2 |
|
460.494 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C24H24N6O4/c31-12-17-19(32)20(33)23(34-17)30-22-18(28-24(30)27-15-7-2-1-3-8-15)21(25-13-26-22)29-11-10-14-6-4-5-9-16(14)29/h1-9,13,17,19-20,23,31-33H,10-12H2,(H,27,28)/t17-,19-,20-,23-/m1/s1 |
| InChI Key | AOFQWNWLLGZQNE-ZDXOVATRSA-N |
| SMILES | OC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C24H24N6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.876 | Computed by RDKit |
| Heavy Atom Count | 34 | Computed by RDKit |
| Ring Count | 6 | 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 | 128.790 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | IC50 | = | 19.0 | nM | Inhibitory activity against Human Recombinant Adenosine Kinase | CHEMBL1144426 |
| Adenosine kinase | IC50 | = | 19.0 | nM | Inhibition of human adenosine kinase assessed as reduction in conversion of adenosine to AMP | CHEMBL4428046 |