KEGG   DRUG: Amiselimod hydrochlorideHelp
Entry
D10904                      Drug                                   

Name
Amiselimod hydrochloride (USAN)
Formula
C19H30F3NO3. HCl
Exact mass
413.1945
Mol weight
413.9026
Structure
Mol fileKCF fileDB search
Simcomp 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
  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)
BRITE hierarchy
Other DBs
CAS: 942398-84-7
PubChem: 340650307
ChEMBL: CHEMBL3707374
KCF data Show

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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