| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000967 | 2 |
|
407.431 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H25N7O5/c1-5-18-14(27)11-9(25)10(26)15(29-11)24-7-21-8-12(19-6-20-13(8)24)22-16(28)23-17(2,3)4/h6-7,9-11,15,25-26H,5H2,1-4H3,(H,18,27)(H2,19,20,22,23,28)/t9-,10+,11-,15+/m0/s1 |
| InChI Key | MRRBCVYDFJHRNY-BQVMBELUSA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C17H25N7O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.498 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 163.520 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 1440.0 | nM | Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates | CHEMBL1129034 |
| Adenosine A2a receptor | Ki | = | 3670.0 | nM | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates | CHEMBL1129034 |
| Adenosine A3 receptor | Ki | = | 1930.0 | nM | Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells | CHEMBL1129034 |
| Adenosine receptors; A1 & A3 | Selectivity | = | 0.75 | Selectivity, ratio between A1 receptor binding affinity / A3 receptor binding affinity | CHEMBL1129034 | |
| Adenosine receptor A2a and A3 | Selectivity | = | 1.9 | Selectivity, ratio between A2A receptor binding affinity / A3 receptor binding affinity | CHEMBL1129034 | |