| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002945 | 8 |
|
511.751 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H19ClIN5O2/c20-18-24-16(22-7-10-2-1-3-11(21)4-10)15-17(25-18)26(9-23-15)13-5-14(28)19(8-27)6-12(13)19/h1-4,9,12-14,27-28H,5-8H2,(H,22,24,25)/t12-,13+,14+,19+/m1/s1 |
| InChI Key | BWHAIDUMUGNTQL-BZIRYSOJSA-N |
| SMILES | OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C[C@@H]2O |
| Molecular Formula | C19H19ClIN5O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 3.001 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 96.090 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 8730.0 | nM | Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane | CHEMBL1134070 |
| Adenosine A2a receptor | Ki | = | 25400.0 | nM | Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptors (rA2A) in rat brain membrane | CHEMBL1134070 |
| Adenosine A3 receptor | Ki | = | 912.0 | nM | Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells | CHEMBL1134070 |