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 8.5 8.5 8.5 Guide to Pharmacology
A3 AA3R Mouse Adenosine A pKi 8.51 8.51 8.51 ChEMBL
A3 AA3R Human Adenosine A pKi 8.46 8.46 8.46 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 8.1 8.71 9.5 ChEMBL