| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.004310 | 0 |
|
522.189 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H17N2O15P3/c1-2-4-12(18)9(16)7(27-10(12)14-5-3-8(15)13-11(14)17)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7,9-10,16,18H,6H2,1H3,(H,22,23)(H,24,25)(H,13,15,17)(H2,19,20,21)/t7-,9-,10-,12-/m1/s1 |
| InChI Key | PIQNSFSNNZIAAH-UGKPPGOTSA-N |
| SMILES | CC#C[C@@]1(O)[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 | C12H17N2O15P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -2.107 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 264.370 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Nonstructural protein 5 | IC50 | = | 2000.0 | 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 | = | 6.7 | % | 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 |