| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000063 | 2 |
|
475.461 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C24H21N5O6/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(35-24(32)15-9-5-2-6-10-15)18(16(11-30)33-22)34-23(31)14-7-3-1-4-8-14/h1-10,12-13,16,18-19,22,30H,11H2,(H2,25,26,27)/t16-,18-,19+,22-/m1/s1 |
| InChI Key | RRNPLCYRMLORSA-NSAZKJPHSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 |
| Molecular Formula | C24H21N5O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Unmatch
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| Calculated Properties | ||
|---|---|---|
| logP | 1.749 | Computed by RDKit |
| Heavy Atom Count | 35 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | 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 0.54 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 5.47 x 10'-5 M by cell-based assay relative to vidarabine | CHEMBL3228031 |