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]
Database Links
ChEMBL Ligand CHEMBL2024115
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)
Comments
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.