| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000969 | 2 |
|
486.532 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H26N6O4/c33-13-19-21(34)22(35)25(36-19)32-24-20(29-26(32)31-12-10-16-6-2-4-8-18(16)31)23(27-14-28-24)30-11-9-15-5-1-3-7-17(15)30/h1-8,14,19,21-22,25,33-35H,9-13H2/t19-,21-,22-,25-/m1/s1 |
| InChI Key | UKJSBIMMEGMKBG-PTGPVQHPSA-N |
| SMILES | OC[C@H]1O[C@@H](n2c(N3CCc4ccccc43)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C26H26N6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.826 | Computed by RDKit |
| Heavy Atom Count | 36 | Computed by RDKit |
| Ring Count | 7 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 120.000 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | IC50 | = | 2000.0 | nM | Inhibitory activity against Human Recombinant Adenosine Kinase | CHEMBL1144426 |