| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000062 | 2 |
|
365.821 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H20ClN5O3/c1-2-3-4-5-6-10-20-14(18)11-15(21-10)22(8-19-11)16-13(24)12(23)9(7-17)25-16/h8-9,12-13,16,23-24H,2-4,7H2,1H3,(H2,18,20,21)/t9-,12-,13-,16-/m1/s1 |
| InChI Key | GVKNNZQEBBSCRP-RVXWVPLUSA-N |
| SMILES | CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C16H20ClN5O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.808 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 119.310 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 217.0 | nM | Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand. | CHEMBL1125505 |
| Adenosine A2 receptor | Ki | = | 5.2 | nM | Binding affinity against adenosine A2 receptor from rat striatum using [3H]NECA as radioligand. | CHEMBL1125505 |
| Rattus norvegicus | ED30 | > | 3.0 | ug kg-1 | Dose producing 30% decrease in blood pressure of anesthetized spontaneously hypertensive rats (SHR's) | CHEMBL1125505 |
| Rattus norvegicus | ED10 | > | 3.0 | ug kg-1 | Dose producing 10% decrease in heart rate of anesthetized spontaneously hypertensive rats (SHR's) | CHEMBL1125505 |
| Adenosine receptors; A1 & A2 | Selectivity | = | 42.0 | Selectivity determined as Ratio of Ki(nM) of A1 adenosine receptor to the Ki(nM) of A2 adenosine receptor | CHEMBL1125505 | |