| Compound Info | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||||
|
NAs.000245 | 8 |
|
558.764 | |||||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H20ClIN6O4/c1-19(30)12(28)17(31-13(19)16(29)22-2)27-8-24-11-14(25-18(20)26-15(11)27)23-7-9-4-3-5-10(21)6-9/h3-6,8,12-13,17,28,30H,7H2,1-2H3,(H,22,29)(H,23,25,26)/t12-,13+,17+,19-/m0/s1 |
| InChI Key | LHRGOTICVUUTQE-TZOHYUNLSA-N |
| SMILES | CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@]1(C)O |
| Molecular Formula | C19H20ClIN6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 1.452 | 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 | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 134.420 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 4530.0 | nM | Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes | CHEMBL1144357 |
| Adenosine A2a receptor | Displacement | = | 15.0 | % | Percent displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes at 0.00005 M | CHEMBL1144357 |
| Adenosine A3 receptor | Ki | = | 5780.0 | nM | Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes | CHEMBL1144357 |
| Adenosine receptors; A1 & A2a | Ratio | > | 2.21 | Relative affinities against adenosine A2A and A1 receptors (ratio of KiA2A/KiA1) | CHEMBL1144357 | |
| Adenosine receptors; A1 & A3 | Ratio | = | 1.27 | Relative affinities for adenosine A3 and A1 receptors (ratio of KiA3/KiA1) | CHEMBL1144357 | |
| Adenylate cyclase type II | IC50 | = | 4908.0 | nM | Inhibition of adenylyl cyclase activity in rat cortical membranes | CHEMBL1144357 |
| Adenylate cyclase type II | Inhibition | = | 17.8 | % | Maximum percent inhibition of adenylyl cyclase activity in rat cortical membranes | CHEMBL1144357 |