| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000003 | 8 |
|
483.381 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H20Cl2N6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(21)25-16(11)27)22-7-9-4-3-5-10(20)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1 |
| InChI Key | RMIMJVOBTNOQRS-MOROJQBDSA-N |
| SMILES | CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C19H20Cl2N6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.169 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 116.400 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A3 receptor | Ki | = | 21.3 | nM | Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells | CHEMBL1142335 |
| Adenosine A1 receptor | Inhibition | = | 10.0 | % | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells at 10 uM | CHEMBL1142335 |
| Adenosine A2a receptor | Inhibition | = | -1.0 | % | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells at 10 uM | CHEMBL1142335 |
| Adenosine A1 receptor | IC50 | >= | 10000.0 | nM | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | CHEMBL1142335 |
| Adenosine A2a receptor | IC50 | >= | 10000.0 | nM | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells | CHEMBL1142335 |