| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000015 | 2 |
|
379.373 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H21N5O6/c1-8(23)4-3-5-10-18-14(20-26-2)11-15(19-10)21(7-17-11)16-13(25)12(24)9(6-22)27-16/h7-9,12-13,16,22-25H,4,6H2,1-2H3,(H,18,19,20)/t8?,9-,12-,13-,16-/m1/s1 |
| InChI Key | MVQXWIPZMVHVNF-WTBWQYLWSA-N |
| SMILES | CONc1nc(C#CCC(C)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C16H21N5O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | -1.466 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 155.010 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 95.0 | nM | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells | CHEMBL1142938 |
| Adenosine A2a receptor | Ki | = | 758.0 | nM | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells | CHEMBL1142938 |
| Adenosine A3 receptor | Ki | = | 5.4 | nM | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells | CHEMBL1142938 |
| Adenosine receptors; A1 & A3 | Ratio Ki | = | 18.0 | Selectivity for human adenosine A3 receptor over human adenosine A1 receptor | CHEMBL1142938 | |
| Adenosine receptors; A2a & A3 | Ratio Ki | = | 140.0 | Selectivity for human adenosine A3 receptor over human adenosine A2A receptor | CHEMBL1142938 | |