| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000045 | 8 |
|
573.009 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C29H25ClN6O5/c1-31-28(41)29-12-19(29)22(23(37)24(29)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(10-15)27(39)40/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,41)(H,39,40)(H,32,34,35)/t19-,22-,23+,24+,29+/m1/s1 |
| InChI Key | DIERXCKBGFCADG-QPOWYEKBSA-N |
| SMILES | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(C(=O)O)c4)nc31)[C@H](O)[C@@H]2O |
| Molecular Formula | C29H25ClN6O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.219 | Computed by RDKit |
| Heavy Atom Count | 41 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 162.490 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 6.0 | % | Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A2a receptor | Inhibition | = | 38.0 | % | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A3 receptor | Ki | = | 6.75 | nM | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting | CHEMBL2062514 |
| Adenosine A3 receptor | Efficacy | = | 86.7 | % | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM incubated for 30 mins prior to forskolin-stimulation measured after 15 mins by enzyme immunoassay relative to NECA | CHEMBL2062514 |
| Adenosine A1 receptor | Inhibition | = | 18.0 | % | Displacement of [3H]CGS21680 from mouse adenosine A1 receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A2a receptor | Inhibition | = | 22.0 | % | Displacement of [3H]I-AB-MECA from mouse adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A3 receptor | Ki | = | 3.66 | nM | Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting | CHEMBL2062514 |