| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000001 | 7 |
|
293.371 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H23N5O2/c1-3-4-5-6-7-10(9(2)20)19-13-11(18-14(19)21)12(15)16-8-17-13/h8-10,20H,3-7H2,1-2H3,(H,18,21)(H2,15,16,17)/t9-,10+/m0/s1 |
| InChI Key | OINJOHSRTPCNFQ-VHSXEESVSA-N |
| SMILES | CCCCCC[C@H]([C@H](C)O)n1c(O)nc2c(N)ncnc21 |
| Molecular Formula | C14H23N5O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 2.006 | Computed by RDKit |
| Heavy Atom Count | 21 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 110.080 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine deaminase | Ki | = | 6.4 | nM | Tested for binding affinity against calf intestinal Adenosine Deaminase (ADA) | CHEMBL1127396 |