compound 8a [PMID: 23713581]

Ligand id: 8856

Name: compound 8a [PMID: 23713581]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 109
Molecular weight 503.11
XLogP 5.93
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. He Y, Liu S, Menon A, Stanford S, Oppong E, Gunawan AM, Wu L, Wu DJ, Barrios AM, Bottini N et al.. (2013)
A potent and selective small-molecule inhibitor for the lymphoid-specific tyrosine phosphatase (LYP), a target associated with autoimmune diseases.
J. Med. Chem.56 (12): 4990-5008. [PMID:23713581]
2. Wu J, Katrekar A, Honigberg LA, Smith AM, Conn MT, Tang J, Jeffery D, Mortara K, Sampang J, Williams SR et al.. (2006)
Identification of substrates of human protein-tyrosine phosphatase PTPN22.
J. Biol. Chem.281 (16): 11002-10. [PMID:16461343]
3. Yu X, Sun JP, He Y, Guo X, Liu S, Zhou B, Hudmon A, Zhang ZY. (2007)
Structure, inhibitor, and regulatory mechanism of Lyp, a lymphoid-specific tyrosine phosphatase implicated in autoimmune diseases.
Proc. Natl. Acad. Sci. U.S.A.104 (50): 19767-72. [PMID:18056643]