| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003182 | 7 |
|
453.499 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H20FN5O3S/c23-20-13-28(22(29)26-21(20)25)18-9-8-17(11-18)27-32(30,31)19-3-1-2-16(10-19)15-6-4-14(12-24)5-7-15/h1-7,10,13,17-18,27H,8-9,11H2,(H2,25,26,29)/t17-,18-/m0/s1 |
| InChI Key | KELPRHDOHKXRLA-ROUUACIJSA-N |
| SMILES | N#Cc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1 |
| Molecular Formula | C22H20FN5O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Unmatch
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 2.575 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 130.870 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Deoxycytidine kinase | IC50 | = | 49.0 | nM | Inhibition of human deoxycytidine kinase by lysate filter binding assay | CHEMBL1154362 |
| Deoxycytidine kinase | EC50 | = | 390.0 | nM | Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity | CHEMBL1154362 |