compound 28.1 [PMID: 36847646]


SMILES CC1=CC(=NC(NC2=C(C=CC=C2)C3=NN=NN3)=N1)C(F)(F)F
InChIKey XXKGCSWBGJTTJM-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Molecular weight (Da) 321.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 8VY9 8VY7 8YKY 9IIW 9IIW 9IIX 9IIX 9IJA 9IJ9

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
D3 DRD3 Human Dopamine A pKi 5.96 5.96 5.96 ChEMBL
D2 DRD2 Human Dopamine A pKi 4.8 4.97 5.14 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 5.64 5.64 5.64 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
TAS2R14 T2R14 Human Taste 2 T2 pEC50 7.14 7.14 7.14 Guide to Pharmacology
TAS2R14 T2R14 Human Taste 2 T2 pEC50 7.14 7.14 7.14 ChEMBL