| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000226 | 2 |
|
351.363 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H21N5O5/c1-15(2,3)14(23)24-4-7-9(21)10(22)13(25-7)20-6-19-8-11(16)17-5-18-12(8)20/h5-7,9-10,13,21-22H,4H2,1-3H3,(H2,16,17,18)/t7-,9-,10+,13-/m1/s1 |
| InChI Key | ISEOQKJVQYJDEV-SQFXPHBZSA-N |
| SMILES | CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O |
| Molecular Formula | C15H21N5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.383 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 145.610 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| No relevant target | Solubility | = | 7000.0 | ug.mL-1 | Aqueous solubility of the compound at 0.1 M phosphate buffer after 16 hrs by UV spectrometry | CHEMBL3243926 |
| No relevant target | LogP | = | 1.63 | Partition coefficient, log P of the compound in pentanol/0.1 M phosphate buffer after 1 hr by shake flask method | CHEMBL3243926 | |
| Adenosine deaminase | Stability | % | Stability of the compound assessed as calf mucosal adenosine deaminase-mediated drug metabolism | CHEMBL3243926 | ||
| Human herpesvirus 1 | Activity | = | 11.0 | % | Antiviral activity against HSV-1 assessed at 20 ug/ml by plaque reduction assay relative to control | CHEMBL3243926 |