| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003764 | 7 |
|
255.234 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-2-5(16)1-15/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) |
| InChI Key | YMJRISBBXAOKCD-UHFFFAOYSA-N |
| SMILES | Nc1nc(O)c2ncn(COCC(O)CO)c2n1 |
| Molecular Formula | C9H13N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.559 | Computed by RDKit |
| Heavy Atom Count | 18 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 139.540 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human herpesvirus 1 | ED50 | = | 3.0 | ug ml-1 | In vitro anti viral activity tested against HSV-1(Schooler) virus on Rabbit kidney cell cultures. | CHEMBL1123083 |
| Human herpesvirus 2 | ED50 | = | 6.0 | ug ml-1 | In vitro anti viral activity tested against HSV-2(Curtis) virus on Rabbit kidney cell cultures. | CHEMBL1123083 |
| Human herpesvirus 5 | ED50 | In vitro anti viral activity tested against HCMV(AD169) virus on MRC-5 cell monolayers; ND=Not done | CHEMBL1123083 | |||
| Human herpesvirus 3 | ED50 | In vitro anti viral activity tested against VZV(KMcC) virus on MRC-5 cell monolayers; ND=Not done | CHEMBL1123083 | |||
| Human herpesvirus 1 | Phosphorylation | = | 59.0 | % | Phosphorylation by HSV-1 thymidine kinase | CHEMBL1123186 |
| MRC5 | ED50 | = | 3.0 | ug ml-1 | Compound was tested for 50% inhibition of HSV-1 induced cytopathic effect in MRC-5 cells; 3-6 | CHEMBL1123186 |
| Human herpesvirus 1 | Inhibition | = | 36.0 | % | Compound was tested for the inhibition of HSV-1 polymerase | CHEMBL1123186 |
| DNA polymerase alpha subunit | Inhibition | = | 6.0 | % | Compound was tested for the inhibition of HeLa DNA polymerase | CHEMBL1123186 |