| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.003861 | 0 |
|
517.164 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H16F2N3O13P3/c11-3-10(4-25-30(21,22)28-31(23,24)27-29(18,19)20)7(16)6(12)8(26-10)15-2-1-5(13)14-9(15)17/h1-2,6-8,16H,3-4H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t6-,7+,8-,10-/m1/s1 |
| InChI Key | CXWKHWVZEMHLHY-IBCQBUCCSA-N |
| SMILES | Nc1ccn([C@@H]2O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)n1 |
| Molecular Formula | C10H16F2N3O13P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.895 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| Topological Polar Surface Area | 250.190 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA-directed RNA polymerase, mitochondrial | Activity | Binding affinity to human mitochondrial RNA polymerase assessed as compound incorporation using [33P]RNA/DNA primer/templates used by agarose gel electrophoresis | CHEMBL3414561 | |||
| DNA-directed RNA polymerase, mitochondrial | Inhibition | % | Inhibition of human mitochondrial RNA polymerase assessed as 13-mer product using [33P]RNA/DNA primer/templates used by agarose gel electrophoresis | CHEMBL3414561 | ||
| Unchecked | Inhibition | < | 50.0 | % | Inhibition of human DNA-directed RNA polymerase 2 using cytomegalovirus DNA fragment as substrate | CHEMBL3414561 |
| Unchecked | Inhibition | < | 50.0 | % | Inhibition of human DNA-dependent DNA polymerase gamma using calf thymus DNA/[3H]dTTP as substrate by microplate scintillation reader | CHEMBL3414561 |
| DNA polymerase beta | Inhibition | < | 50.0 | % | Inhibition of human DNA-dependent DNA polymerase beta using calf thymus DNA/[3H]dTTP as substrate by microplate scintillation reader | CHEMBL3414561 |
| Unchecked | Inhibition | < | 50.0 | % | Inhibition of human DNA-dependent DNA polymerase alpha using calf thymus DNA/[3H]dTTP as substrate by microplate scintillation reader | CHEMBL3414561 |
| Unchecked | IC50 | = | 120.0 | nM | Inhibition of Respiratory syncytial virus RNA polymerase in crude RSV RNP complex assessed as inhibition of [33P]CMP incorporation into RNA chain | CHEMBL3414561 |