| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.004597 | 0 |
|
510.153 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H14FN2O14P3/c1-2-11(12)8(16)6(26-9(11)14-4-3-7(15)13-10(14)17)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,6,8-9,16H,5H2,(H,21,22)(H,23,24)(H,13,15,17)(H2,18,19,20)/t6-,8-,9-,11-/m1/s1 |
| InChI Key | YYENDYQVMQAAHZ-PNHWDRBUSA-N |
| SMILES | C#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 | C11H14FN2O14P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -1.520 | Computed by RDKit |
| Heavy Atom Count | 31 | 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 | = | 15900.0 | 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 | = | 2.0 | % | 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 |
| Hepatitis C virus NS5B RNA-dependent RNA polymerase | IC50 | = | 330.0 | nM | Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method | CHEMBL4393666 |