KEGG   DRUG: Vercirnon
Entry
D10378                      Drug                                   
Name
Vercirnon (USAN/INN)
Formula
C22H21ClN2O4S
Exact mass
444.0911
Mol weight
444.93
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]
 Signaling molecules and receptors
  Cytokine receptors
   Chemokine receptors
    CCR9 (CD199)
     D10378  Vercirnon (USAN/INN)
Other DBs
CAS: 698394-73-9
PubChem: 172232471
PDB-CCD: 79K[PDBj]
LinkDB
KCF data

ATOM        30
            1   C8y C    13.7332  -15.4964
            2   C8x C    13.7332  -16.8989
            3   C8x C    14.9478  -17.6002
            4   C8y C    16.1625  -16.8989
            5   C8x C    16.1625  -15.4964
            6   C8x C    14.9478  -14.7952
            7   C1d C    12.5186  -14.7952
            8   C1a C    11.3210  -15.4868
            9   C1a C    12.5185  -13.3928
            10  C1a C    11.3209  -14.1036
            11  S4a S    17.3958  -17.6112
            12  N1b N    18.6031  -16.9143
            13  C8y C    19.7876  -17.5983
            14  C8x C    19.7875  -19.0025
            15  C8x C    21.0020  -19.7039
            16  C8y C    22.2167  -19.0027
            17  C8x C    22.2168  -17.5985
            18  C8y C    21.0023  -16.8971
            19  C5a C    21.0025  -15.4966
            20  C8y C    22.2350  -14.7849
            21  O5a O    19.8058  -14.8055
            22  C8x C    23.4414  -15.4817
            23  C8x C    24.6561  -14.7804
            24  N4y N    24.6562  -13.3779
            25  C8x C    23.4497  -12.6813
            26  C8x C    22.2351  -13.3824
            27  O3c O    18.5935  -18.3030
            28  O3c O    16.1740  -18.3165
            29  X   Cl   23.4325  -19.7049
            30  O3a O    25.8768  -12.6733
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

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