Ligand id: 7533

Name: lifitegrast

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 142.37
Molecular weight 614.07
XLogP 4.41
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. A-Gonz├ílez N, Castrillo A. (2011)
Liver X receptors as regulators of macrophage inflammatory and metabolic pathways.
Biochim. Biophys. Acta, 1812 (8): 982-94. [PMID:21193033]
2. Breitenstein W, Huerzeler M, Kelly T, Mancuso R, Schneider G, Weitz-Schmidt G. (2015)
Small molecule lfa-1 inhibitors.
Patent number: WO2015189265. Assignee: Allocyte Pharmaceuticals Ag. Priority date: 12/06/2014. Publication date: 17/12/2015.
3. Giblin PA, Lemieux RM. (2006)
LFA-1 as a key regulator of immune function: approaches toward the development of LFA-1-based therapeutics.
Curr. Pharm. Des., 12 (22): 2771-95. [PMID:16918410]
4. Kapp TG, Rechenmacher F, Sobahi TR, Kessler H. (2013)
Integrin modulators: a patent review.
Expert Opin Ther Pat, 23 (10): 1273-95. [PMID:24050747]
5. Lam H, Bleiden L, de Paiva CS, Farley W, Stern ME, Pflugfelder SC. (2009)
Tear cytokine profiles in dysfunctional tear syndrome.
Am. J. Ophthalmol., 147 (2): 198-205. e1. [PMID:18992869]
6. Murphy CJ, Bentley E, Miller PE, McIntyre K, Leatherberry G, Dubielzig R, Giuliano E, Moore CP, Phillips TE, Smith PB et al.. (2011)
The pharmacologic assessment of a novel lymphocyte function-associated antigen-1 antagonist (SAR 1118) for the treatment of keratoconjunctivitis sicca in dogs.
Invest. Ophthalmol. Vis. Sci., 52 (6): 3174-80. [PMID:21330663]
7. Newman M, Hunke W. (2014)
Lfa-1 inhibitor formulations.
Patent number: WO2014100135. Assignee: Sarcode Bioscience Inc.. Priority date: 19/12/2012. Publication date: 26/06/2014.
8. Sheppard JD, Torkildsen GL, Lonsdale JD, D'Ambrosio Jr FA, McLaurin EB, Eiferman RA, Kennedy KS, Semba CP, OPUS-1 Study Group. (2014)
Lifitegrast ophthalmic solution 5.0% for treatment of dry eye disease: results of the OPUS-1 phase 3 study.
Ophthalmology, 121 (2): 475-83. [PMID:24289915]
9. Zhong M, Gadek TR, Bui M, Shen W, Burnier J, Barr KJ, Hanan EJ, Oslob JD, Yu CH, Zhu J et al.. (2012)
Discovery and Development of Potent LFA-1/ICAM-1 Antagonist SAR 1118 as an Ophthalmic Solution for Treating Dry Eye.
ACS Med Chem Lett, 3 (3): 203-6. [PMID:24900456]