| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.004497 | 0 |
|
524.180 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H16FN2O14P3/c1-2-4-12(13)9(17)7(27-10(12)15-5-3-8(16)14-11(15)18)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7,9-10,17H,6H2,1H3,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t7-,9-,10-,12-/m1/s1 |
| InChI Key | DJUTWTFKAJVJNM-UGKPPGOTSA-N |
| SMILES | CC#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O |
| Molecular Formula | C12H16FN2O14P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.130 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 244.140 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Nonstructural protein 5 | IC50 | > | 20000.0 | nM | Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins | CHEMBL4118212 |
| DNA-directed RNA polymerase, mitochondrial | Activity | = | 2.2 | % | Inhibition of human POLRMT using 5'-FAM labelled RNA primer/DNA template duplex assessed as single nucleotide incorporation rate at 500 uM after 5 mins by SDS-PAGE analysis relative to control | CHEMBL4118212 |