KEGG   DRUG: D10028Help
Entry
D10028                      Drug                                   

Name
Valategrast hydrochloride (USAN)
Formula
C30H32Cl3N3O4. HCl
Exact mass
639.1225
Mol weight
641.4127
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of asthma [DS:H00079]
Target
dual alpha4-beta1/alpha4-beta7 integrin antagonist [HSA:3676 3688 3695] [KO:K06483 K05719 K06590]
  Pathway
hsa04145  Phagosome
hsa04360  Axon guidance
hsa04510  Focal adhesion
hsa04512  ECM-receptor interaction
hsa04514  Cell adhesion molecules (CAMs)
hsa04640  Hematopoietic cell lineage
hsa04670  Leukocyte transendothelial migration
hsa04672  Intestinal immune network for IgA production
hsa04810  Regulation of actin cytoskeleton  
 
Brite
Target-based classification of drugs [BR:br08310]
 Others
  Cell adhesion molecules (CAMs)
   integrin alpha4/beta1
    Valategrast
     D10028  Valategrast hydrochloride (USAN)
   integrin alpha4/beta7
    Valategrast
     D10028  Valategrast hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 
828271-96-1
PubChem: 
LigandBox: 
KCF data Show

ATOM        41
            1   C8x C    14.9800  -23.2400
            2   C8x C    14.9800  -24.6400
            3   C8x C    16.1700  -25.3400
            4   C8y C    17.4300  -24.6400
            5   C8y C    17.4300  -23.2400
            6   C8y C    16.1700  -22.5400
            7   X   Cl   16.1700  -21.1400
            8   X   Cl   18.6200  -25.3400
            9   C5a C    18.6200  -22.5400
            10  N1b N    19.8100  -23.2400
            11  O5a O    18.6200  -21.1400
            12  C8y C    21.0000  -22.5400
            13  C8x C    22.1900  -23.2400
            14  C8x C    23.4500  -22.5400
            15  C8y C    23.4500  -21.1400
            16  C8x C    22.2600  -20.4400
            17  C8x C    21.0000  -21.1400
            18  C1b C    24.6400  -20.4400
            19  C1c C    25.8300  -21.1400
            20  N1b N    27.0200  -20.4400
            21  C5a C    28.2100  -21.1400
            22  C8y C    29.4000  -20.4400
            23  O5a O    28.2100  -22.5400
            24  C7a C    25.8300  -22.5400
            25  O7a O    27.0200  -23.2400
            26  O6a O    24.6400  -23.2400
            27  C1b C    27.0200  -24.6400
            28  C1b C    28.2800  -25.3400
            29  C8y C    30.5900  -21.1400
            30  C8x C    31.8500  -20.4400
            31  C8x C    31.8500  -19.0400
            32  C8x C    30.6600  -18.3400
            33  C8y C    29.4000  -19.0400
            34  X   Cl   28.2100  -18.3400
            35  C1a C    30.5900  -22.5400
            36  N1c N    28.2800  -26.7400
            37  C1b C    27.0900  -27.4400
            38  C1b C    29.4700  -27.4400
            39  C1a C    30.6600  -26.7400
            40  C1a C    25.9000  -26.7400
            41  X   Cl   34.8600  -24.7100
BOND        42
            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     6   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   19  24 1 #Down
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   27  28 1
            30   22  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   22  33 1
            36   33  34 1
            37   29  35 1
            38   28  36 1
            39   36  37 1
            40   36  38 1
            41   38  39 1
            42   37  40 1

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