| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002282 | 2 |
|
327.728 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H14ClN5O4/c1-3-5-7(19)8(20)11(22-5)18-4-14-6-9(17-21-2)15-12(13)16-10(6)18/h3-5,7-8,11,19-20H,1H2,2H3,(H,15,16,17)/t5-,7-,8-,11-/m1/s1 |
| InChI Key | NXIRSLRYLSFOHD-IOSLPCCCSA-N |
| SMILES | C=C[C@H]1O[C@@H](n2cnc3c(NOC)nc(Cl)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C12H14ClN5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.258 | 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 | = | 1230.0 | nM | Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain | CHEMBL1130877 |
| Adenosine A2a receptor | Ki | > | 10000.0 | nM | Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum | CHEMBL1130877 |
| Adenosine A3 receptor | Ki | = | 20.0 | nM | Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA binding to human receptor expressed in HEK 293 cells | CHEMBL1130877 |