| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000086 | 7 |
|
321.428 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H23N5/c1-2-24-18(14-9-5-3-6-10-14)23-16-17(20-13-21-19(16)24)22-15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,2,4,7-8,11-12H2,1H3,(H,20,21,22) |
| InChI Key | MTARPZNOQDLXRS-UHFFFAOYSA-N |
| SMILES | CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21 |
| Molecular Formula | C19H23N5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 4.258 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 55.630 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine receptors; A1 & A3 | Ratio Ki | = | 71.0 | Selectivity index, ratio of Ki for recombinant human adenosine A3 receptor to Ki for recombinant human adenosine A1 receptor | CHEMBL4152191 | |
| Unchecked | Ratio Ki | = | 902.0 | Selectivity index, ratio of Ki for recombinant human adenosine A2B receptor to Ki for recombinant human adenosine A1 receptor | CHEMBL4152191 | |
| Unchecked | Ratio Ki | = | 31.0 | Selectivity index, ratio of Ki for recombinant human adenosine A2A receptor to Ki for recombinant human adenosine A1 receptor | CHEMBL4152191 | |
| Adenosine A3 receptor | Ki | = | 707.0 | nM | Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis | CHEMBL4152191 |
| Adenosine A2b receptor | Ki | = | 9020.0 | nM | Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay | CHEMBL4152191 |
| Adenosine A1 receptor | Ki | = | 10.0 | nM | Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis | CHEMBL4152191 |
| Adenosine A2a receptor | Ki | = | 307.0 | nM | Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis | CHEMBL4152191 |