compound 4g [PMID: 22220592]

Ligand id: 9236

Name: compound 4g [PMID: 22220592]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 77.58
Molecular weight 277.13
XLogP 4.4
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
Synonyms
Example XCII [US20160175314]
Comments
Compound 4g is a potent, efficient, selective, and orally active 1,2,4-triazine derivative ligand identified by Heptares using structure-based drug design approaches to discover antagonists of the adenosine A2A receptor. The X-ray crystal structures of 4g locates it inside the orthosteric binding cavity [2]. The undisclosed structure of HTL1071 (AZD4635) is declared as coming from the same series in the patent [1] and several Heptares papers. AZD4635 is in Phase 1 clinical trial with AstraZeneca, to block the adenosine A2A receptor and immune checkpoint inhibition via PDL1, CTLA4 and enhance the activity of CD73 inhibition.
Database Links
ChEMBL Ligand CHEMBL2024115
GtoPdb PubChem SID 315661311
PubChem CID 56844240
RCSB PDB Ligand T4G
Search Google for chemical match using the InChIKey SORFNYWLKDSNNF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SORFNYWLKDSNNF
Search UniChem for chemical match using the InChIKey SORFNYWLKDSNNF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SORFNYWLKDSNNF
SynPHARM 83711 (in complex with A2A receptor)