| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000013 | 8 |
|
424.486 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)4-3-10-5-6-30-8-10)26(9-23-13)14-11-7-20(11,19(29)22-2)16(28)15(14)27/h5-6,8-9,11,14-16,27-28H,7H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1 |
| InChI Key | PCXDNPXKOMBRQU-NQWXTVAOSA-N |
| SMILES | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccsc4)nc31)[C@H](O)[C@@H]2O |
| Molecular Formula | C20H20N6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.358 | Computed by RDKit |
| Heavy Atom Count | 30 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 3 | 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 | = | 11.0 | % | Displacement of [3H]R-PIA from human recombinant A1 adenosine receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL3407461 |
| Adenosine A2a receptor | Inhibition | = | 3.0 | % | Displacement of [3H]CGS21680 from human recombinant A2A adenosine receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL3407461 |
| Adenosine A3 receptor | Ki | = | 0.52 | nM | Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL3407461 |
| Mus musculus | TIME | = | 0.5 | hr | Antinociceptive activity in chronic constriction injury neutropathic pain CD-1 mouse model assessed as time for peak protection at 3 umol/kg, po | CHEMBL3407461 |
| Mus musculus | Emax | = | 47.6 | % | Antinociceptive activity in chronic constriction injury neutropathic pain CD-1 mouse model assessed as maximum protection on ipsilateral hind paw at 3 umol/kg, po after 30 mins to 5 hrs post dose relative to control | CHEMBL3407461 |
| Mus musculus | Activity | = | 13.2 | % | Antinociceptive activity in chronic constriction injury neutropathic pain CD-1 mouse model at 3 umol/kg, po after 3 hrs post dose relative to control | CHEMBL3407461 |