| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.001016 | 8 |
|
760.222 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C29H43ClIN5O5Si2/c1-16(2)42(17(3)4)38-14-22-25(40-43(41-42,18(5)6)19(7)8)24(37)28(39-22)36-15-33-23-26(34-29(30)35-27(23)36)32-13-20-10-9-11-21(31)12-20/h9-12,15-19,22,24-25,28,37H,13-14H2,1-8H3,(H,32,34,35)/t22-,24-,25-,28-/m1/s1 |
| InChI Key | LUAJXYDIXCJGPH-ZYWWQZICSA-N |
| SMILES | CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 |
| Molecular Formula | C29H43ClIN5O5Si2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 6.911 | Computed by RDKit |
| Heavy Atom Count | 43 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 112.780 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 66300.0 | nM | Binding affinity against adenosine A1 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A2a receptor | Inhibition | = | 18.0 | % | Binding affinity against Adenosine A2A receptor from rat brain | CHEMBL1128362 |
| Adenosine A3 receptor | Ki | = | 13100.0 | nM | Binding affinity against adenosine A3 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A3 receptor | Inhibition | = | 8.7 | % | Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 100 uM | CHEMBL1128362 |
| Adenosine receptors; A1 & A3 | Ratio | = | 5.1 | Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. | CHEMBL1128362 | |
| Adenosine receptor A2a and A3 | Ratio | > | 7.0 | Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. | CHEMBL1128362 | |
| Adenosine A3 receptor | Ratio | = | 7.6 | Ratio of the concentration (100 uM) effecting adenylyl cyclase and binding affinity against rat brain A3 receptors. | CHEMBL1128362 | |