Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01208)
Name
Lifitegrast
Synonyms    Click to Show/Hide the Synonyms of This API
Lifitegrast; 1025967-78-5; Xiidra; SAR 1118; SAR-1118; SHP606; UNII-038E5L962W; (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid; CHEMBL2048028; SHP-606; 038E5L962W; L-Phenylalanine, N-((2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl)-3-(methylsulfonyl)-; L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-; SAR-1118-023; Lifitegrast [USAN:INN]; SAR1118; Xiidra (TN); Lifitegrast (USAN/INN); Lifitegrast; SAR 1118; Lifitegrast ophthalmic solution; GTPL7533; SCHEMBL2632068; AMY4450; DTXSID60145345; CHEBI:133023; EX-A2582; BDBM50386331; MFCD28502439; s3714; ZINC84668739; CCG-270245; 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; AC-32534; DS-20052; HY-19344; D10374; Q23044263; (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
Clinical Status
Approved
PubChem CID
11965427
Formula
C29H24Cl2N2O7S
Canonical SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl
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
InChIKey
JFOZKMSJYSPYLN-QHCPKHFHSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=11965427"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 615.5 Topological Polar Surface Area 142
XlogP 4.7 Complexity 1100
Heavy Atom Count 41 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Full List of Drug Formulations (DFMs) Containing This API
          Lifitegrast 50 mg/ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Sodium Chloride; Sodium Phosphate Dibasic Anhydrous; Sodium Thiosulfate Pentahydrate; Water For Injection; Sodium Hydroxide; Hydrochloric Acid
                   Dosage Form Solution
                   Company Novartis Pharmaceuticals Corporation
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Hydrochloric acid DIG Info Carbonic anhydrase V (Ki = 156 nM) [1]
References
1 Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions. Bioorg Med Chem Lett. 2004 Nov 1; 14(21):5435-9.

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