KEGG   DRUG: D06590Help
Entry
D06590                      Drug                                   

Name
Firategrast (USAN)
Formula
C27H27F2NO6
Exact mass
499.1806
Mol weight
499.5032
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of multiple sclerosis and inflammatory bowel disease
Target
CD49D (integrin alpha 4) antagonist [HSA:3676] [KO:K06483]
  Pathway
hsa04510  Focal adhesion
hsa04512  ECM-receptor interaction
hsa04514  Cell adhesion molecules (CAMs)  
 
Brite
Target-based classification of drugs [BR:br08310]
 Others
  Cellular antigens
   CD49d
    Firategrast
     D06590  Firategrast (USAN)
BRITE hierarchy
Other DBs
CAS: 
402567-16-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        36
            1   C8x C     9.4500  -11.9700
            2   C8y C     9.4500  -13.3700
            3   C8x C    10.6624  -14.0700
            4   C8y C    11.8749  -13.3700
            5   C8y C    11.8749  -11.9700
            6   C8y C    10.6624  -11.2700
            7   C1b C     8.2376  -14.0700
            8   O2a O     7.0421  -13.3796
            9   C1b C     5.8547  -14.0651
            10  C1a C     4.6635  -13.3771
            11  O2a O    13.1060  -14.0810
            12  C1a C    14.3112  -13.3853
            13  O2a O    10.6624   -9.8702
            14  C1a C     9.4332   -9.1603
            15  C8y C    13.1060  -11.2590
            16  C8x C    14.3112  -11.9547
            17  C8x C    15.5235  -11.2546
            18  C8y C    15.5235   -9.8546
            19  C8x C    14.3183   -9.1589
            20  C8x C    13.1059   -9.8590
            21  C1b C    16.7414   -9.1512
            22  C1c C    17.9534   -9.8507
            23  N1b N    19.1323   -9.1698
            24  C5a C    20.3281   -9.8602
            25  C8y C    21.5151   -9.1747
            26  O5a O    20.3283  -11.2697
            27  C8y C    22.7067   -9.8626
            28  C8x C    23.9191   -9.1626
            29  C8x C    23.9191   -7.7626
            30  C8x C    22.7276   -7.0747
            31  C8y C    21.5151   -7.7747
            32  X   F    20.2819   -7.0625
            33  X   F    22.7068  -11.2697
            34  C6a C    17.9540  -11.2696
            35  O6a O    19.1411  -11.9547
            36  O6a O    16.7164  -11.9851
BOND        38
            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     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13    6  13 1
            14   13  14 1
            15    5  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   25  31 1
            34   31  32 1
            35   27  33 1
            36   22  34 1 #Down
            37   34  35 1
            38   34  36 2

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