| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000088 | 2 |
|
378.433 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H26N6O4/c1-4-9(5-2)22-14-10-15(20-7-19-14)23(8-21-10)17-12(25)11(24)13(27-17)16(26)18-6-3/h7-9,11-13,17,24-25H,4-6H2,1-3H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17?/m0/s1 |
| InChI Key | KDKRQJIYAKIOMH-BORQHUKESA-N |
| SMILES | CCNC(=O)[C@H]1OC(n2cnc3c(NC(CC)CC)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C17H26N6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.182 | Computed by RDKit |
| Heavy Atom Count | 27 | 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 | 7 | Computed by RDKit |
| Topological Polar Surface Area | 134.420 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Canis familiaris | EC50 | = | 4.0 | nM | Coronary vasoactivity in dogs | CHEMBL1123491 |
| Adenosine A2 receptor | EC50 | = | 1200.0 | nM | Potency against PC12 cell A2 adenosine receptor by adenylate cyclase activation | CHEMBL1123491 |
| Adenosine A2 receptor | EC50 | = | 4400.0 | nM | Potency against human platelet A2 adenosine receptor | CHEMBL1123491 |
| Adenosine A1 receptor | IC50 | = | 1.5 | nM | Potency against rat brain adenosine A1 receptor | CHEMBL1123491 |