Lifitegrast
CAS Number: 1025967-78-5
Molecular Mass: 615.5 g/mol
Formula: C29H24Cl2N2O7S
Smiles: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
Synonymes:
Lifitegrast, 1025967-78-5, Xiidra, SAR-1118, SAR 1118, SHP606, SHP-606, L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-, 038E5L962W, CHEBI:133023, DTXSID60145345, L-Phenylalanine, N-((2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl)-3-(methylsulfonyl)-, (2S)-2-(((2-(benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)carbonyl)amino)-3-(3-(methylsulfonyl)phenyl)propanoic acid, lifitegrastum, (2S)-2-((2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)formamido)-3-(3-methanesulfonylphenyl)propanoic acid, (2S)-2-((2-(1-benzofuran-6-carbonyl)-5,7-dichloro3,4-dihydro-1H-isoquinoline-6-carbonyl)amino)-3-(3-methylsulfonylphenyl)propanoic acid, (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid, (2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid, 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)-L-phenylalanine, RefChem:57036, DTXCID6067836, S01XA25, (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid, MFCD28502439, CHEMBL2048028, (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-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, Lifitegrast(SAR 1118), Lifitegrast [USAN:INN], C29H24Cl2N2O7S, UNII-038E5L962W, L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-, N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine, (S), Xiidra (TN), Lifitegrast (Standard), LIFITEGRAST [MI], LIFITEGRAST [INN], Lifitegrast (USAN/INN), LIFITEGRAST [USAN], Lifitegrast, SAR 1118, LIFITEGRAST [WHO-DD], GTPL7533, orb1303486, SCHEMBL2632068, SCHEMBL29355715, SCHEMBL29386183, LIFITEGRAST [ORANGE BOOK], SAR1118, GLXC-07698, (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, EX-A2582, Xiidra SAR-1118 SAR 1118, BDBM50386331, EBC-27392, HY-19344R, s3714, AKOS030628489, CCG-270245, CS-6264, DB11611, 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, FB146398, HY-19344, NS00072996, D10374, EN300-20605731, F807193, Q23044263, (2S)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Diethylene Glycol Monoethyl Ether | 288.15 | - | 69.3 | [473] |
| Diethylene Glycol Monoethyl Ether | 293.15 | - | 73.2 | [473] |
| Diethylene Glycol Monoethyl Ether | 298.15 | - | 77.07 | [473] |
| Diethylene Glycol Monoethyl Ether | 303.15 | - | 81.36 | [473] |
| Diethylene Glycol Monoethyl Ether | 308.15 | - | 85.16 | [473] |
| Propylene Glycol | 288.15 | - | 8.591 | [473] |
| Propylene Glycol | 293.15 | - | 9.99 | [473] |
| Propylene Glycol | 298.15 | - | 11.54 | [473] |
| Propylene Glycol | 303.15 | - | 13.42 | [473] |
| Propylene Glycol | 308.15 | - | 15.21 | [473] |
| Water | 288.15 | - | 0.05086 | [473] |
| Water | 293.15 | - | 0.06309 | [473] |
| Water | 298.15 | - | 0.07869 | [473] |
| Water | 303.15 | - | 0.09491 | [473] |
| Water | 308.15 | - | 0.1145 | [473] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 2551.7678 |
| PMI2 | 25735.5276 |
| PMI3 | 26799.0913 |
| NPR1 | 0.0952 |
| NPR2 | 0.9603 |
| RadiusOfGyration | 6.6895 |
| InertialShapeFactor | 0.0004 |
| Eccentricity | 0.9955 |
| Asphericity | 0.7425 |
| SpherocityIndex | 0.1061 |
| PBF | 1.0253 |