| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.004397 | 0 |
|
469.148 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C9H15FN3O12P3/c10-8(23-27(18,19)25-28(20,21)24-26(15,16)17)5-1-2-7(22-5)13-4-3-6(11)12-9(13)14/h3-5,7-8H,1-2H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/t5-,7+,8-/m0/s1 |
| InChI Key | XWDUBJCSVAGKQU-ARDNSNSESA-N |
| SMILES | Nc1ccn([C@H]2CC[C@@H]([C@@H](F)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1 |
| Molecular Formula | C9H15FN3O12P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.142 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 229.960 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA polymerase gamma subunit 1 | IC50 | = | 85000.0 | nM | Inhibition of human DNA polymerase gamma assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay | CHEMBL1629705 |
| DNA polymerase alpha subunit | IC50 | > | 500000.0 | nM | Inhibition of human DNA polymerase alpha assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay | CHEMBL1629705 |
| DNA polymerase beta | IC50 | < | 10000.0 | nM | Inhibition of human DNA polymerase beta assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay | CHEMBL1629705 |