| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000028 | 2 |
|
368.737 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H13ClN6O5/c1-23-19-10-6-11(17-13(14)16-10)20(4-15-6)12-8(22)7(21)9(25-12)5-2-3-24-18-5/h2-4,7-9,12,21-22H,1H3,(H,16,17,19)/t7-,8+,9+,12+/m0/s1 |
| InChI Key | DSEWACBLYMCGGM-FNOROQBZSA-N |
| SMILES | CONc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](c2ccon2)[C@@H](O)[C@H]1O |
| Molecular Formula | C13H13ClN6O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.433 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 140.580 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 620.0 | 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 | = | 31.0 | nM | Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA binding to human receptor expressed in HEK 293 cells | CHEMBL1130877 |