KEGG   DRUG: Vercirnon sodium
Entry
D10379                      Drug                                   

Name
Vercirnon sodium (USAN)
Formula
C22H20ClN2O4S. Na
Exact mass
466.073
Mol weight
466.913
Structure
Simcomp
Remark
Chemical structure group: DG01370
Efficacy
Anti-inflammatory, Chemokine receptor 9 antagonist
Comment
Anti-inflammatory intended to treat Crohn's disease and inflammatory bowel disease
Target
CCR9 (CD199) [HSA:10803] [KO:K04184]
  Pathway
hsa04060  Cytokine-cytokine receptor interaction
hsa04062  Chemokine signaling pathway
hsa04672  Intestinal immune network for IgA production
Brite
Target-based classification of drugs [BR:br08310]
 Cytokines and receptors
  Cytokine receptors
   Chemokine receptors
    CCR9 (CD199)
     D10379  Vercirnon sodium (USAN)
Other DBs
CAS: 886214-18-2
PubChem: 172232472
ChEMBL: CHEMBL3039505
LinkDB
KCF data

ATOM        31
            1   C8y C    13.7585  -15.5084
            2   C8x C    13.7585  -16.9117
            3   C8x C    15.0215  -17.6134
            4   C8y C    16.2144  -16.9117
            5   C8x C    16.2144  -15.5084
            6   C8x C    15.0215  -14.8067
            7   C1d C    12.5657  -14.8067
            8   C1a C    11.3728  -15.5084
            9   C1a C    12.5657  -13.4033
            10  C1a C    11.3728  -14.1050
            11  S4a S    17.4774  -17.6836
            12  N1b N    18.6703  -16.9819 #-
            13  C8y C    19.8631  -17.6134
            14  C8x C    19.8631  -19.0167
            15  C8x C    21.0560  -19.7184
            16  C8y C    22.2488  -19.0167
            17  C8x C    22.2488  -17.6134
            18  C8y C    21.0560  -16.9117
            19  C5a C    21.0560  -15.5084
            20  C8y C    22.3190  -14.8067
            21  O5a O    19.8631  -14.8769
            22  C8x C    23.5118  -15.5084
            23  C8x C    24.7047  -14.8067
            24  N4y N    24.7047  -13.4033
            25  C8x C    23.5118  -12.7017
            26  C8x C    22.3190  -13.4033
            27  O3c O    18.6703  -18.3151
            28  O3c O    16.2144  -18.3852
            29  X   Cl   23.5118  -19.7184
            30  O3a O    25.9677  -12.7017
            31  Z   Na   16.5652  -13.1928 #+
BOND        32
            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 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   11  27 2
            30   11  28 2
            31   16  29 1
            32   24  30 2

» Japanese version   » Back

DBGET integrated database retrieval system