CHEMBL4294888
SMILES | Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c2nc(-c3ccco3)nn12 |
InChIKey | HBQGBAGFDWWJPZ-QGOAFFKASA-N |
Chemical properties
Hydrogen bond acceptors | 15 |
Hydrogen bond donors | 4 |
Rotatable bonds | 25 |
Molecular weight (Da) | 1048.4 |
Drug properties
Molecular type | Small molecule |
Physiological/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2A | AA2AR | Mouse | Adenosine | A | pKi | 8.68 | 8.68 | 8.68 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 7.61 | 7.61 | 7.61 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2A | AA2AR | Human | Adenosine | A | pEC50 | 6.89 | 6.89 | 6.89 | ChEMBL |