| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000959 | 2 |
|
557.567 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C28H27N7O6/c1-3-29-26(38)23-21(36)22(37)27(41-23)35-15-30-20-24(34-28(39)31-17-10-12-18(40-2)13-11-17)32-19(33-25(20)35)14-9-16-7-5-4-6-8-16/h4-8,10-13,15,21-23,27,36-37H,3H2,1-2H3,(H,29,38)(H2,31,32,33,34,39)/t21-,22+,23-,27+/m0/s1 |
| InChI Key | LQABHXVNHYSTHF-NBCVKUGOSA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C28H27N7O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.634 | Computed by RDKit |
| Heavy Atom Count | 41 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 172.750 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 4790.0 | nM | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA. | CHEMBL1131059 |
| Adenosine A2a receptor | Inhibition | = | 29.0 | % | Binding affinity against Adenosine A2A receptor of rat striatal membranes using [3H]- CGS 21680 at 10E-4 | CHEMBL1131059 |
| Adenosine A3 receptor | Ki | = | 154.0 | nM | Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-. | CHEMBL1131059 |
| Adenosine receptors; A1 & A3 | Ratio | = | 31.0 | Selectivity for binding affinity towards A1 adenosine receptor in rat brain membrane and rat A3 receptor expressed in CHO cells. | CHEMBL1131059 | |
| Adenosine receptor A2a and A3 | Ratio | > | 4000.0 | Selectivity for binding affinity towards A2A adenosine receptor in rat striatal membrane and rat A3 receptor expressed in CHO cells. | CHEMBL1131059 | |
| Adenosine A3 receptor | Ki | = | 154.0 | nM | Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells | CHEMBL1139581 |
| Adenosine A1 receptor | Ki | = | 4790.0 | nM | Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane | CHEMBL1145258 |
| Adenosine A3 receptor | Ki | = | 154.0 | nM | Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells | CHEMBL1138998 |