| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003773 | 0 |
|
520.221 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H19N4O13P3/c1-12(18)8(17)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-18H,4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7-,8-,11-,12-/m1/s1 |
| InChI Key | PTDFAUZEBYQPMA-GAJNKVMBSA-N |
| SMILES | C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21 |
| Molecular Formula | C12H19N4O13P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.634 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 13 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 266.240 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | IC50 | = | 100.0 | nM | Inhibition of Hepatitis C virus NS5B polymerase | CHEMBL2057165 |
| NS5 | IC50 | = | 8920.0 | nM | Inhibition of Zika virus RNA-dependent RNA polymerase activity | CHEMBL5150000 |