| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002533 | 2 |
|
267.245 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H13N5O4/c11-7-5-8(13-3-12-7)15(4-14-5)9-6(17)10(18,1-16)2-19-9/h3-4,6,9,16-18H,1-2H2,(H2,11,12,13)/t6-,9+,10-/m0/s1 |
| InChI Key | IVZPUWMBSKGJLT-QUNWWBBNSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1OC[C@@](O)(CO)[C@H]1O |
| Molecular Formula | C10H13N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.978 | Computed by RDKit |
| Heavy Atom Count | 19 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 139.540 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| NON-PROTEIN TARGET | Activity | = | 14.0 | % | Immunosuppressive activity against PHA-stimulated proliferation in rat T-lymphocytes assessed as cell viability at 1 uM after 6 days by [3H]thymidine incorporation method relative to control | CHEMBL3244180 |
| NON-PROTEIN TARGET | Activity | = | 85.0 | % | Immunosuppressive activity against PHA-stimulated proliferation in rat T-lymphocytes assessed as cell viability at 100 uM after 6 days by [3H]thymidine incorporation method relative to control | CHEMBL3244180 |
| Human herpesvirus 2 | Activity | = | 42.0 | % | Antiviral activity against HSV2 infected in BHK cells assessed as reduction of viral plaque at 4 uM after 24 hrs | CHEMBL3244180 |
| Adenosine A1 receptor | Inhibition | = | 0.0 | % | Displacement of [3H]N6-[(R)-1-methyl-2-phenylethyl]adenosine from human recombinant A1AR expressed in CHO cells at 50 uM | CHEMBL3351911 |
| Adenosine A2a receptor | Inhibition | = | 64.0 | % | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-50-N-ethylcarboxamidoadenosine from human recombinant A2AR expressed in HEK293 cells at 50 uM | CHEMBL3351911 |
| Adenosine A3 receptor | Inhibition | = | 10.0 | % | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells at 10 uM | CHEMBL3351911 |