KEGG   DRUG: Amiselimod hydrochloride
Entry
D10904                      Drug                                   
Name
Amiselimod hydrochloride (USAN)
Formula
C19H30F3NO3. HCl
Exact mass
413.1945
Mol weight
413.9026
Structure
Simcomp
Remark
Chemical structure group: DG02399
Efficacy
Immunosuppressant, Sphingosine-1-phosphate receptor antagonist
Comment
Treatment of multiple sclerosis (MS) and other inflammatory or autoimmune diseases including psoriasis (PS) and inflammatory bowel disease (IBD).
Target
S1PR [HSA:1901 9294 1903 8698 53637] [KO:K04288 K04292 K04290 K04293 K04295]
  Pathway
hsa04071  Sphingolipid signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Sphingolipid
    S1PR
     D10904  Amiselimod hydrochloride (USAN)
Other DBs
CAS: 942398-84-7
PubChem: 340650307
KCF data

ATOM        27
            1   C8y C    19.1936  -16.5096
            2   C8y C    19.1936  -17.9201
            3   C8x C    20.4151  -18.6253
            4   C8x C    21.6367  -17.9201
            5   C8y C    21.6367  -16.5096
            6   C8x C    20.4151  -15.8043
            7   C1b C    22.8771  -15.7932
            8   C1b C    24.0914  -16.4942
            9   C1d C    25.2826  -15.8062
            10  C1b C    26.4856  -16.5007
            11  O1a O    27.6824  -15.8096
            12  N1a N    24.0610  -15.1010
            13  C1b C    26.5042  -15.1010
            14  O1a O    26.5042  -13.6904
            15  O2a O    17.9720  -18.6253
            16  C1b C    16.7675  -17.9297
            17  C1b C    15.5712  -18.6204
            18  C1b C    14.3710  -17.9272
            19  C1b C    13.1726  -18.6191
            20  C1b C    11.9735  -17.9266
            21  C1b C    10.7745  -18.6188
            22  C1a C     9.5757  -17.9264
            23  C1d C    17.9639  -15.7994
            24  X   F    16.7521  -15.0998
            25  X   F    18.6635  -14.5877
            26  X   F    17.2643  -17.0112
            27  X   Cl   26.3200  -19.1800
BOND        26
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13    9  13 1
            14   13  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    1  23 1
            24   23  24 1
            25   23  25 1
            26   23  26 1

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Ontology (1)   
   KEGG BRITE (1)   
Drug (1)   
   KEGG DGROUP (1)   
Chemical substance (1)   
   PubChem (1)   
Gene (10)   
   KEGG ORTHOLOGY (5)   
   KEGG GENES (5)   
All databases (13)   

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