| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000177 | 2 |
|
407.427 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H25N5O6/c1-8(2)17(25)28-12-10(5-24)27-16(13(12)29-18(26)9(3)4)23-7-22-11-14(19)20-6-21-15(11)23/h6-10,12-13,16,24H,5H2,1-4H3,(H2,19,20,21)/t10-,12-,13+,16-/m1/s1 |
| InChI Key | CFMNHZZTRFLVIC-YGSHXTJESA-N |
| SMILES | CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 |
| Molecular Formula | C18H25N5O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
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| Calculated Properties | ||
|---|---|---|
| logP | 0.434 | Computed by RDKit |
| Heavy Atom Count | 29 | 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 | 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 | = | 420.0 | ug.mL-1 | Aqueous solubility of the compound at pH 7 | CHEMBL3228031 |
| No relevant target | LogP | = | 1.74 | Pentanol-water partition coefficient, log P of the compound | 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 | = | 2.0 | % | Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 0.53 x 10'-5 M by cell-based assay relative to control | CHEMBL3228031 |
| Human herpesvirus 1 | Inhibition | = | 0.0 | % | Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 5.47 x 10'-5 M by cell-based assay relative to control | CHEMBL3228031 |
| Human herpesvirus 1 | Inhibition | = | 90.0 | % | Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 1.71 x 10'-5 M by cell-based assay relative to vidarabine | CHEMBL3228031 |
| Human herpesvirus 1 | Inhibition | = | 73.0 | % | Antiviral activity against Herpes simplex virus 1 assessed as plaque reduction at 0.53 x 10'-5 M by cell-based assay relative to vidarabine | CHEMBL3228031 |