| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.001979 | 2 |
|
350.162 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H13Cl2N5O4/c1-21-17-8-5-9(16-11(13)15-8)18(3-14-5)10-7(20)6(19)4(2-12)22-10/h3-4,6-7,10,19-20H,2H2,1H3,(H,15,16,17)/t4-,6-,7-,10-/m1/s1 |
| InChI Key | ZUIVWUJDCHSHER-KQYNXXCUSA-N |
| SMILES | CONc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |
| Molecular Formula | C11H13Cl2N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.311 | Computed by RDKit |
| Heavy Atom Count | 22 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 114.550 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 74.0 | nM | Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain | CHEMBL1130877 |
| Adenosine A2a receptor | Ki | = | 4650.0 | nM | Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum | CHEMBL1130877 |
| Adenosine A3 receptor | Ki | = | 26.0 | nM | Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA binding to human receptor expressed in HEK 293 cells | CHEMBL1130877 |