| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003883 | 7 |
|
217.228 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H11N3O2/c12-9-6-10(14-11(15)13-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14,15) |
| InChI Key | LMVJSIOXBKSHTI-UHFFFAOYSA-N |
| SMILES | Nc1cc(OCc2ccccc2)[nH]c(=O)n1 |
| Molecular Formula | C11H11N3O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | 0.931 | Computed by RDKit |
| Heavy Atom Count | 16 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 81.000 | 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 | ||