KEGG   DRUG: Lifitegrast sodiumHelp
Entry
D10392                      Drug                                   

Name
Lifitegrast sodium (USAN)
Formula
C29H23Cl2N2O7S. Na
Exact mass
636.0501
Mol weight
637.4629
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: S01XA25
Chemical structure group: DG01389
Product (DG01389): D10374<US>
Efficacy
Anti-inflammatory, Lymphocyte function-associated antigen-1 antagonist
Comment
Treatment of ocular inflammatory diseases (keratoconjuctivitis sicca)
Target
ITGAL (CD11A) [HSA:3683] [KO:K05718]
  Pathway
hsa04015  Rap1 signaling pathway
hsa04514  Cell adhesion molecules (CAMs)
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
      D10392  Lifitegrast sodium (USAN)
Target-based classification of drugs [BR:br08310]
 Cell surface molecules and ligands
  Cell adhesion molecules: other families
   Integrins
    ITGAL (CD11A)
     D10392  Lifitegrast sodium (USAN)
BRITE hierarchy
Other DBs
CAS: 1119276-80-0
PubChem: 172232485
ChEMBL: CHEMBL2048409
LinkDB All DBs
KCF data Show

ATOM        42
            1   C8y C    26.7531  -15.1271
            2   C8y C    26.7531  -13.7264
            3   C8x C    25.5626  -13.0261
            4   C8y C    24.3721  -13.7264
            5   C8x C    24.3721  -15.1271
            6   C8x C    25.5626  -15.8274
            7   C8x C    28.0837  -15.5473
            8   C8x C    28.9241  -14.4267
            9   O2x O    28.0837  -13.3062
            10  C5a C    23.1114  -13.0261
            11  N1y N    21.8509  -13.7264
            12  C1x C    20.6603  -13.0261
            13  C8y C    19.3998  -13.7264
            14  C8y C    19.3998  -15.1271
            15  C1x C    20.5903  -15.8274
            16  C1x C    21.8509  -15.1271
            17  C8x C    18.2093  -13.0261
            18  C8y C    17.0187  -13.7264
            19  C8y C    17.0187  -15.1271
            20  C8y C    18.2093  -15.8274
            21  C5a C    15.7582  -15.8274
            22  N1b N    14.5676  -15.1271
            23  C1c C    13.3770  -15.8274
            24  O5a O    23.1114  -11.6255
            25  X   Cl   18.2093  -17.2280
            26  X   Cl   15.7582  -13.0261
            27  O5a O    15.7582  -17.2280
            28  C1b C    12.1865  -15.1271
            29  C6a C    13.3770  -17.2280
            30  O6a O    14.5676  -17.9283 #-
            31  O6a O    12.1865  -17.9283
            32  C8y C    10.9960  -15.8274
            33  C8x C     9.8055  -15.1271
            34  C8x C     8.5449  -15.8274
            35  C8x C     8.5449  -17.2280
            36  C8y C     9.8055  -17.9283
            37  C8x C    10.9960  -17.2280
            38  S4a S     9.8055  -19.3289
            39  O3c O     8.4048  -19.3289
            40  O3c O    11.2061  -19.3289
            41  C1a C     9.8055  -20.7296
            42  Z   Na   14.2102  -20.5802 #+
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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