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

1. Congreve M et al.. (2016)
1,2,4-triazine-4-amine derivatives.
Patent number: US20160175314. Assignee: Heptares. Priority date: 08/07/2016. Publication date: 10/09/2010.
2. Congreve M, Andrews SP, DorĂ© AS, Hollenstein K, Hurrell E, Langmead CJ, Mason JS, Ng IW, Tehan B, Zhukov A et al.. (2012)
Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure based drug design.
J. Med. Chem., 55 (5): 1898-903. [PMID:22220592]