| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000092 | 2 |
|
390.400 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H22N6O5/c1-3-8(24)5-6-9-21-14(18)10-15(22-9)23(7-20-10)17-12(26)11(25)13(28-17)16(27)19-4-2/h7-8,11-13,17,24-26H,3-4H2,1-2H3,(H,19,27)(H2,18,21,22)/t8?,11-,12+,13-,17+/m0/s1 |
| InChI Key | JADBOMWVXATOEQ-KYLDZMPHSA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(O)CC)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C17H22N6O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.714 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 168.640 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 20.4 | nM | Affinity for A1 Adenosine receptor in rat brain using [3H]CHA | CHEMBL1127534 |
| Adenosine A2 receptor | Ki | = | 12.4 | nM | Affinity for A2 Adenosine receptor in rat striatum using [3H]-CGS- 21680 | CHEMBL1127534 |
| Adenosine A1 receptor | EC50 | = | 153.0 | nM | Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria | CHEMBL1127534 |
| Adenosine A2 receptor | EC50 | = | 69.3 | nM | Negative chronotropic activity via A2 Adenosine receptor was tested monitoring vasodilation in rat aorta | CHEMBL1127534 |
| Adenosine A2a receptor | Ratio | = | 14.1 | Inhibition compared to inhibition by NECA (IC50 ratio) of rabbit platelet aggregation induced by ADP | CHEMBL1127534 | |
| Adenosine receptors; A1 & A2 | Selectivity | = | 1.6 | Ratio between Ki values of A1 and A2 receptors was determined | CHEMBL1127534 | |
| ADMET | k' | = | 0.42 | Hydrophobicity index (k') (RP-HPLC) | CHEMBL1127534 | |