KEGG   DRUG: Lifitegrast
Entry
D10374                      Drug                                   

Name
Lifitegrast (USAN/INN);
Xiidra (TN)
Product
Formula
C29H24Cl2N2O7S
Exact mass
614.0681
Mol weight
615.4811
Structure
Simcomp
Remark
ATC code: S01XA25
Chemical structure group: DG01389
Product (DG01389): D10374<US>
Efficacy
Anti-inflammatory, Lymphocyte function-associated antigen-1 antagonist
  Disease
Dry eye desease [DS:H01641]
Comment
Treatment of ocular inflammatory diseases
Target
ITGAL (CD11A) [HSA:3683] [KO:K05718]
  Pathway
hsa04015  Rap1 signaling pathway
hsa04514  Cell adhesion molecules
hsa04650  Natural killer cell mediated cytotoxicity
hsa04670  Leukocyte transendothelial migration
hsa04810  Regulation of actin cytoskeleton
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01X OTHER OPHTHALMOLOGICALS
    S01XA Other ophthalmologicals
     S01XA25 Lifitegrast
      D10374  Lifitegrast (USAN/INN) <US>
USP drug classification [BR:br08302]
 Ophthalmic Agents
  Ophthalmic Agents, Other
   Lifitegrast
    D10374  Lifitegrast (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Cell surface molecules and ligands
  Cell adhesion molecules: other families
   Integrins
    ITGAL (CD11A)
     D10374  Lifitegrast (USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10374
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10374
Other DBs
CAS: 1025967-78-5
PubChem: 172232467
ChEBI: 133023
ChEMBL: CHEMBL2048028
LinkDB
KCF data

ATOM        41
            1   C8y C    28.4900  -33.1100
            2   C8y C    28.4900  -31.7100
            3   C8x C    27.3000  -31.0100
            4   C8y C    26.1100  -31.7100
            5   C8x C    26.1100  -33.1100
            6   C8x C    27.3000  -33.8100
            7   C8x C    29.8200  -33.5300
            8   C8x C    30.6600  -32.4100
            9   O2x O    29.8200  -31.2900
            10  C5a C    24.8500  -31.0100
            11  N1y N    23.6600  -31.7100
            12  C1x C    22.4700  -31.0100
            13  C8y C    21.2100  -31.7100
            14  C8y C    21.2100  -33.1100
            15  C1x C    22.4000  -33.8100
            16  C1x C    23.6600  -33.1100
            17  C8x C    20.0200  -31.0100
            18  C8y C    18.8300  -31.7100
            19  C8y C    18.8300  -33.1100
            20  C8y C    20.0200  -33.8100
            21  C5a C    17.5700  -33.8100
            22  N1b N    16.3800  -33.1100
            23  C1c C    15.1900  -33.8100
            24  O5a O    24.8500  -29.6100
            25  X   Cl   20.0200  -35.2100
            26  X   Cl   17.5700  -31.0100
            27  O5a O    17.5700  -35.2100
            28  C1b C    14.0000  -33.1100
            29  C6a C    15.1900  -35.2100
            30  O6a O    16.3800  -35.9100
            31  O6a O    14.0000  -35.9100
            32  C8y C    12.8100  -33.8100
            33  C8x C    11.6200  -33.1100
            34  C8x C    10.3600  -33.8100
            35  C8x C    10.3600  -35.2100
            36  C8y C    11.6200  -35.9100
            37  C8x C    12.8100  -35.2100
            38  S4a S    11.6200  -37.3100
            39  O3c O    10.2200  -37.3100
            40  O3c O    13.0200  -37.3100
            41  C1a C    11.6200  -38.7100
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   13  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   14  20 2
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   10  24 2
            28   20  25 1
            29   18  26 1
            30   21  27 2
            31   23  28 1
            32   23  29 1 #Down
            33   29  30 1
            34   29  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   36  38 1
            43   38  39 2
            44   38  40 2
            45   38  41 1

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