| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000050 | 7 |
|
347.422 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H21N5O/c1-3-5-6-7-8-9-12-16-22-18(21)17-20(23-16)25(13-4-2)19(24-17)15-11-10-14-26-15/h2,10-11,14H,3,5-8,13H2,1H3,(H2,21,22,23) |
| InChI Key | AMJBNGGDQPNIDK-UHFFFAOYSA-N |
| SMILES | C#CCn1c(-c2ccco2)nc2c(N)nc(C#CCCCCCC)nc21 |
| Molecular Formula | C20H21N5O |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 3.624 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 82.760 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A2a receptor | IC50 | = | 3.6 | nM | Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT | CHEMBL3286130 |