MRS1191


SMILES CCOC(=O)C1=C(C)NC(=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIKey SNVFDPHQAOXWJZ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Molecular weight (Da) 477.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Ligand site mutations A3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 6.6 6.6 6.6 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 8.1 8.1 8.1 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 7.82 7.87 7.92 ChEMBL
A1 AA1R Human Adenosine A pKi 6.58 6.59 6.6 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pIC50 7.16 7.18 7.19 ChEMBL