compound 8a [PMID: 23713581]

Ligand id: 8856

Name: compound 8a [PMID: 23713581]

Structure and Physico-chemical Properties

2D Structure
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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 6.66
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

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. Vang T, Congia M, Macis MD, Musumeci L, Orrú V, Zavattari P, Nika K, Tautz L, Taskén K, Cucca F et al.. (2005)
Autoimmune-associated lymphoid tyrosine phosphatase is a gain-of-function variant.
Nat. Genet., 37 (12): 1317-9. [PMID:16273109]
3. 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]
4. 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]