| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003860 | 7 |
|
153.141 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11) |
| InChI Key | IJCKBIINTQEGLY-UHFFFAOYSA-N |
| SMILES | CC(=O)Nc1cc[nH]c(=O)n1 |
| Molecular Formula | C6H7N3O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -0.272 | Computed by RDKit |
| Heavy Atom Count | 11 | Computed by RDKit |
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| Topological Polar Surface Area | 74.850 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Deoxycytidine kinase | Inhibition | % | Irreversible inhibition of Walker 256 rat tumor deoxycytidine kinase by [3H]deoxycytidine binding assay | CHEMBL3271948 | ||