| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000094 | 2 |
|
413.434 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H23N5O5/c26-7-14-16(28)17(29)20(30-14)25-9-23-15-18(21-8-22-19(15)25)24-12-5-1-4-11-10(12)3-2-6-13(11)27/h2-3,6,8-9,12,14,16-17,20,26-29H,1,4-5,7H2,(H,21,22,24)/t12?,14-,16-,17-,20-/m1/s1 |
| InChI Key | MNJPNTPHBLHSGS-LUKQQSODSA-N |
| SMILES | OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5c(O)cccc54)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C20H23N5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.633 | Computed by RDKit |
| Heavy Atom Count | 30 | Computed by RDKit |
| Ring Count | 5 | 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 | 145.780 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 20.4 | nM | Binding affinity towards adenosine A1 receptor | CHEMBL1125617 |
| Adenosine A2 receptor | Ki | = | 175.0 | nM | Binding affinity towards adenosine A2 receptor | CHEMBL1125617 |
| Rattus norvegicus | Change | < | 10.0 | % | Antihypertensive activity measured as change in blood pressure for a 10-h after 10 mg/kg oral dose in rat | CHEMBL1125617 |
| Rattus norvegicus | Change | < | 10.0 | % | Antihypertensive activity measured as change in heart rate was measured for a 10-h after 10 mg/kg oral dose | CHEMBL1125617 |
| Adenosine receptors; A1 & A2 | Ratio | = | 8.6 | Ratio of Ki values of A1 adenosine and A2 adenosine receptor | CHEMBL1125617 | |
| Unchecked | Ki | = | 49023013.01 | nM | Binding affinity to adenosine receptor (unknown origin) | CHEMBL3044626 |