| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000502 | 2 |
|
393.403 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H19N5O4/c1-2-14-23-15-18(24-8-7-11-5-3-4-6-12(11)24)21-10-22-19(15)25(14)20-17(28)16(27)13(9-26)29-20/h1,3-6,10,13,16-17,20,26-28H,7-9H2/t13-,16-,17-,20-/m1/s1 |
| InChI Key | GGUZAPMAYOOHFO-AEVYOOLXSA-N |
| SMILES | C#Cc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C20H19N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.113 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 116.760 | 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 |