PSB-12105


SMILES CCCN1C(=O)NC2=C(NC(=N2)C3=CC=C(OCC(=O)NCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)N6C(C)=CC(C)=C46)C=C3)C1=O
InChIKey XIMHBHBACDXPTB-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Molecular weight (Da) 617.3

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
A2B AA2BR Human Adenosine A pKi 8.7 8.7 8.7 Guide to Pharmacology
A2B AA2BR Mouse Adenosine A pKi 8.88 8.88 8.88 ChEMBL
A2B AA2BR Rat Adenosine A pKi 9.74 9.74 9.74 ChEMBL
A2B AA2BR Human Adenosine A pKi 8.74 8.74 8.74 ChEMBL
A1 AA1R Rat Adenosine A pKi 6.38 6.38 6.38 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pIC50 6.58 6.58 6.58 ChEMBL