| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.003551 | 7 |
|
237.263 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H15N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-8,10,16H,1-3H2,(H2,11,12,13) |
| InChI Key | BMMDHYHZUNLVLO-UHFFFAOYSA-N |
| SMILES | NC1=NC=NC2C1N=CN2C1CCC(CO)O1 |
| Molecular Formula | C10H15N5O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.079 | Computed by RDKit |
| Heavy Atom Count | 17 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 95.800 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine kinase | Km | nM | Inhibitory activity against bovine liver adenosine Kinase; NS, NI/Ino=nonsubstrate, noninhibitor/inhibitor | CHEMBL1130251 | ||
| Deoxycytidine kinase | Km | = | 195000.0 | nM | Inhibitory activity against Cytidine Kinase | CHEMBL1130251 |
| Adenosine deaminase | Km | = | 38000.0 | nM | Inhibitory activity against Adenosine deaminase | CHEMBL1130251 |
| Unchecked | Km | nM | Inhibitory activity against purine nucleoside phosphorylases from human blood and calf spleen; NS, NI/Ino=nonsubstrate, noninhibitor/inhibitor | CHEMBL1130251 | ||