| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000070 | 8 |
|
519.005 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/m1/s1 |
| InChI Key | PLOWTFYCKMBDSF-RSSFEWKTSA-N |
| SMILES | C#CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1 |
| Molecular Formula | C27H27ClN6O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 2.276 | Computed by RDKit |
| Heavy Atom Count | 37 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 125.190 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 36.0 | % | Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM by liquid scintillation counting | CHEMBL1159060 |
| Adenosine A3 receptor | Inhibition | = | 18.3 | % | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release at 10 uM by liquid scintillation spectrophotometry relative to NECA | CHEMBL1159060 |
| Adenosine A3 receptor | Ki | = | 23.6 | nM | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting | CHEMBL1159060 |
| Adenosine A2a receptor | Ki | = | 4330.0 | nM | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting | CHEMBL1159060 |
| Adenosine receptors; A1 & A3 | Selectivity ratio | > | 400.0 | Selectivity for human adenosine A3 receptor over human adenosine A1 receptor | CHEMBL1159060 | |
| Unchecked | Ratio Ki | = | 300.0 | Selectivity ratio of Ki for human adenosine A2A receptor to Ki for human adenosine A3 receptor | CHEMBL1159060 | |