KEGG   DRUG: FirategrastHelp
Entry
D06590                      Drug                                   

Name
Firategrast (USAN)
Formula
C27H27F2NO6
Exact mass
499.1806
Mol weight
499.5032
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Anti-inflammatory
Comment
Treatment of multiple sclerosis and inflammatory bowel disease
Target
ITGA4 (CD49D) [HSA:3676] [KO:K06483]
  Pathway
Focal adhesion
ECM-receptor interaction
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: 
ChEMBL: 
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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