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1025967-78-5,MFCD28502439
Catalog No.:AA0007S2
1025967-78-5 | L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-
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5mg
≥98%
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$96.00   $67.00
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10mg
≥98%
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$130.00   $91.00
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25mg
≥98%
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$225.00   $157.00
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100mg
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$306.00   $214.00
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250mg
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1g
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  • Technical Information
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Technical Information
Catalog Number:
AA0007S2
Chemical Name:
L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-
CAS Number:
1025967-78-5
Molecular Formula:
C29H24Cl2N2O7S
Molecular Weight:
615.4811
MDL Number:
MFCD28502439
IUPAC Name:
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
InChI:
InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
InChI Key:
JFOZKMSJYSPYLN-QHCPKHFHSA-N
SMILES:
OC(=O)[C@@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C2)C(=O)c1ccc2c(c1)occ2)Cc1cccc(c1)S(=O)(=O)C
UNII:
038E5L962W
Properties
Computed Properties
 
Complexity:
1100  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
614.068g/mol
Formal Charge:
0
Heavy Atom Count:
41  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
615.478g/mol
Monoisotopic Mass:
614.068g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  

Synonyms
 
(2S)-2-(((2-(benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6- yl)carbonyl)amino)-3-(3-(methylsulfonyl)phenyl)propanoic acid 
L-phenylalanine, n-((2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl)-3-(methylsulfonyl)- 
1025967-78-5 
SAR-1118 
SAR 1118 
UNII-038E5L962W 
CHEMBL2048028 
SAR1118 
038E5L962W 
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid 
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid;(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid 
L-Phenylalanine, N-((2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl)-3-(methylsulfonyl)- 
lifitegrast 
Lifitegrast [USAN:INN] 
L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)- 
Xiidra (TN) 
Lifitegrast (USAN/INN) 
Lifitegrast; SAR 1118 
GTPL7533 
SCHEMBL2632068 
DTXSID60145345 
CHEBI:133023 
EX-A2582 
SAR 1118 
BDBM50386331 
MFCD28502439 
ZINC84668739 
AKOS030628489 
CS-6264 
DB11611 
SB18920 
compound 1g [PMID: 24900456] 
(2S)-2-(((2-(Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6- yl)carbonyl)amino)-3-(3-(methylsulfonyl)phenyl)propanoic acid 
DS-20052 
SAR-1118 
HY-19344 
D10374 
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid 
N-[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl]-3-(methanesulfonyl)-L-phenylalanine 
D04ISS 
D0Q9EV 
SHP606 
SPD606 
Umbelliferone-3-carboxylic acid 
SAR-1119 
SHP-606 
CID11965427 
CID 11965427 
Dual LFA-1/ICAM-1 inhibitors, Sunesis 
SAR 1118-023 
SAR-1118-023 
Dual LFA-1/ICAM-1 inhibitors (inflammatory diseases), SARcode 
Dual leukocytefunction-associated antigen-1/intracellular adhesion molecule-1 inhibitors (inflammatory diseases), SARcode 
SHP606 
Xiidra 
Lifitegrast 
Xiidra 
Literature

Title: Lifitegrast for the Treatment of Dry Eye Disease: Results of a Phase III, Randomized, Double-Masked, Placebo-Controlled Trial (OPUS-3).

Journal: Ophthalmology 20170101

Title: Lifitegrast: First LFA-1/ICAM-1 antagonist for treatment of dry eye disease.

Journal: Drugs of today (Barcelona, Spain : 1998) 20160901

Title: Lifitegrast: A novel drug for treatment of dry eye disease.

Journal: Journal of pharmacology & pharmacotherapeutics 20160101

Title: Lifitegrast Ophthalmic Solution 5.0% versus Placebo for Treatment of Dry Eye Disease: Results of the Randomized Phase III OPUS-2 Study.

Journal: Ophthalmology 20151201

Title: Lifitegrast ophthalmic solution 5.0% for treatment of dry eye disease: results of the OPUS-1 phase 3 study.

Journal: Ophthalmology 20140201

Title: Integrin modulators: a patent review.

Journal: Expert opinion on therapeutic patents 20131001

Title: Safety, tolerability, and bioavailability of topical SAR 1118, a novel antagonist of lymphocyte function-associated antigen-1: a phase 1b study.

Journal: Eye (London, England) 20120701

Title: Discovery and Development of Potent LFA-1/ICAM-1 Antagonist SAR 1118 as an Ophthalmic Solution for Treating Dry Eye.

Journal: ACS medicinal chemistry letters 20120308

Title: Liver X receptors as regulators of macrophage inflammatory and metabolic pathways.

Journal: Biochimica et biophysica acta 20110801

Title: The pharmacologic assessment of a novel lymphocyte function-associated antigen-1 antagonist (SAR 1118) for the treatment of keratoconjunctivitis sicca in dogs.

Journal: Investigative ophthalmology & visual science 20110516

Title: Safety and pharmacokinetics of a novel lymphocyte function-associated antigen-1 antagonist ophthalmic solution (SAR 1118) in healthy adults.

Journal: Journal of ocular pharmacology and therapeutics : the official journal of the Association for Ocular Pharmacology and Therapeutics 20110201

Title: Tear cytokine profiles in dysfunctional tear syndrome.

Journal: American journal of ophthalmology 20090201

Title: LFA-1 as a key regulator of immune function: approaches toward the development of LFA-1-based therapeutics.

Journal: Current pharmaceutical design 20060101

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