2-phenylethylyl-adenosine derivative
SMILES | CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2NC |
InChIKey | PAFSPMXSTBOTSN-KSVNGYGVSA-N |
Chemical properties
Hydrogen bond acceptors | 9 |
Hydrogen bond donors | 4 |
Rotatable bonds | 3 |
Molecular weight (Da) | 408.2 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Human | Adenosine | A | pKi | 4.48 | 4.48 | 4.48 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 4.38 | 4.38 | 4.38 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 9.36 | 9.36 | 9.36 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 9.36 | 9.36 | 9.36 | Guide to Pharmacology |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A3 | AA3R | Human | Adenosine | A | pEC50 | 6.82 | 6.82 | 6.82 | ChEMBL |