| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000069 | 2 |
|
365.359 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)7-6-11-4-2-3-5-12(11)17(18,19)20/h2-5,8-10,13,26H,6-7H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1 |
| InChI Key | RWEKTFQXVFADMT-GXFFZTMASA-N |
| SMILES | C[C@H](O)[C@@H](CCc1ccccc1C(F)(F)F)n1cnc2c(N)ncnc21 |
| Molecular Formula | C17H18F3N5O |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | 2.982 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 89.850 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine deaminase | Ki | = | 6.2 | nM | Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition | CHEMBL4177582 |