LUF7602

Ligand id: 10351

Name: LUF7602

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 142.15
Molecular weight 531.16
XLogP 5.09
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-((3(8-Methoxy-2,4-dioxo-3-propyl-3,4-dihydropyrido[2,1-f]purin-1(2H)yl)propyl)carbamoyl)benzenesulfonyl Fluoride
Synonyms
compound 17b [PMID: 30869893] | LUF-7602
Comments
LUF7602 is a covalent (i.e. irreversible) antagonist of the adenosine A3 receptor [1]. The fluorosulfonyl warhead binds to amino acid residue Y265 of the receptor. LUF7602 does not bind to a mutant human A3R in which the tyrosine 265 residue is replaced by phenylalanine (Y265F), confirming this residue as the anchor site for the covalent interaction.
Database Links
GtoPdb PubChem SID 384403632
Search Google for chemical match using the InChIKey WUZBOJXXYMKMMF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WUZBOJXXYMKMMF
Search UniChem for chemical match using the InChIKey WUZBOJXXYMKMMF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WUZBOJXXYMKMMF