| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002203 | 2 |
|
391.815 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H18ClN5O4/c18-11-3-1-2-10(4-11)5-19-14-12-15(21-8-20-14)23(9-22-12)16-13(25)17(26,6-24)7-27-16/h1-4,8-9,13,16,24-26H,5-7H2,(H,19,20,21)/t13-,16+,17-/m0/s1 |
| InChI Key | NDPJAPVEHJGHOR-XKQJLSEDSA-N |
| SMILES | OC[C@]1(O)CO[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@@H]1O |
| Molecular Formula | C17H18ClN5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.705 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 4 | 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 | 125.550 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 19.0 | % | Displacement of [3H]N6-[(R)-1-methyl-2-phenylethyl]adenosine from human recombinant A1AR expressed in CHO cells at 10 uM | CHEMBL3351911 |
| Adenosine A2a receptor | Inhibition | = | 15.0 | % | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-50-N-ethylcarboxamidoadenosine from human recombinant A2AR expressed in HEK293 cells at 10 uM | CHEMBL3351911 |
| Adenosine A3 receptor | Inhibition | = | 44.0 | % | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells at 10 uM | CHEMBL3351911 |