MRS5698
SMILES | CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)n1cnc2c1nc(C#Cc1ccc(c(c1)F)F)nc2NCc1cccc(c1)Cl |
InChIKey | LYLLLJJYBWLGHW-CIZVZKTGSA-N |
Chemical properties
Hydrogen bond acceptors | 8 |
Hydrogen bond donors | 4 |
Rotatable bonds | 5 |
Molecular weight (Da) | 564.1 |
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 |
A3 | AA3R | Human | Adenosine | A | pKi | 8.54 | 8.54 | 8.54 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 6.54 | 6.54 | 6.54 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2B | AA2BR | Human | Adenosine | A | pIC50 | 5.88 | 5.88 | 5.88 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pIC50 | 8.24 | 8.24 | 8.24 | ChEMBL |