| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003196 | 0 |
|
510.376 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H30BrF2N3O5/c21-11-8-6-4-2-1-3-5-7-9-16(28)24-15-10-12-26(19(30)25-15)18-20(22,23)17(29)14(13-27)31-18/h10,12,14,17-18,27,29H,1-9,11,13H2,(H,24,25,28,30)/t14-,17-,18-/m1/s1 |
| InChI Key | LSOICSUOOFXWEV-ZTFGCOKTSA-N |
| SMILES | O=C(CCCCCCCCCCBr)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |
| Molecular Formula | C20H30BrF2N3O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 2.974 | Computed by RDKit |
| Heavy Atom Count | 31 | 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 | 13 | Computed by RDKit |
| Topological Polar Surface Area | 113.680 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Deoxycytidine kinase | Activity | Activity at recombinant dCK (unknown origin) at 100 uM by HPLC analysis | CHEMBL3108757 | |||