KEGG   DRUG: Valategrast hydrochlorideHelp
Entry
D10028                      Drug                                   

Name
Valategrast hydrochloride (USAN)
Formula
C30H32Cl3N3O4. HCl
Exact mass
639.1225
Mol weight
641.4127
Structure
Mol fileKCF fileDB searchJmolKegDraw
Efficacy
Antiasthmatic
Comment
Treatment of asthma
Target
ITGA4/ITGB1 [HSA:3676 3688] [KO:K06483 K05719]
ITGA4/ITGB7 [HSA:3676 3695] [KO:K06483 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]
 Cell surface molecules and ligands
  Cell adhesion molecules: other families
   Integrins
    ITGA4/ITGB1
     D10028  Valategrast hydrochloride (USAN)
    ITGA4/ITGB7
     D10028  Valategrast hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 828271-96-1
PubChem: 135626748
ChEMBL: CHEMBL2107382
LigandBox: D10028
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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