| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000222 | 2 |
|
435.481 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H29N5O6/c1-19(2,3)17(27)29-7-10-13(31-18(28)20(4,5)6)12(26)16(30-10)25-9-24-11-14(21)22-8-23-15(11)25/h8-10,12-13,16,26H,7H2,1-6H3,(H2,21,22,23)/t10-,12+,13-,16-/m1/s1 |
| InChI Key | QXQNPPXCPHDGQM-QZDOHJIMSA-N |
| SMILES | CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OC(=O)C(C)(C)C |
| Molecular Formula | C20H29N5O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.214 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 151.680 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| No relevant target | Solubility | < | 10.0 | ug.mL-1 | Aqueous solubility of the compound at pH 7 | CHEMBL3228031 |
| Adenosine deaminase | Stability | % | Activity of calf mucosal adenosine deaminase assessed as enzyme-mediated drug metabolism by liquid chromatographic analysis | CHEMBL3228031 | ||
| Human herpesvirus 1 | Inhibition | = | 0.0 | % | Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 1.67 x 10'-5 M by cell-based assay relative to control | CHEMBL3228031 |
| Human herpesvirus 1 | Inhibition | = | 100.0 | % | Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 1.67 x 10'-5 M by cell-based assay relative to vidarabine | CHEMBL3228031 |