| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000004 | 2 |
|
281.791 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H20ClN5/c1-2-3-4-5-6-10(7-14)19-9-18-11-12(15)16-8-17-13(11)19/h8-10H,2-7H2,1H3,(H2,15,16,17)/t10-/m1/s1 |
| InChI Key | BHDOIZLKRARPFC-SNVBAGLBSA-N |
| SMILES | CCCCCC[C@H](CCl)n1cnc2c(N)ncnc21 |
| Molecular Formula | C13H20ClN5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 3.159 | Computed by RDKit |
| Heavy Atom Count | 19 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 69.620 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine deaminase | Ki | = | 320.0 | nM | Binding affinity (Ki) at calf intestinal adenosine deaminase. | CHEMBL1126223 |