KEGG   DRUG: Amiselimod
Entry
D10905                      Drug                                   

Name
Amiselimod (USAN/INN)
Formula
C19H30F3NO3
Exact mass
377.2178
Mol weight
377.4416
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
  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
     D10905  Amiselimod (USAN/INN)
Other DBs
CAS: 942399-20-4
PubChem: 340650308
ChEMBL: CHEMBL3707375
LinkDB
KCF data

ATOM        26
            1   C8y C    19.2047  -16.5191
            2   C8y C    19.2047  -17.9305
            3   C8x C    20.4269  -18.6361
            4   C8x C    21.6492  -17.9305
            5   C8y C    21.6492  -16.5191
            6   C8x C    20.4269  -15.8134
            7   C1b C    22.8903  -15.8023
            8   C1b C    24.1053  -16.5037
            9   C1d C    25.2972  -15.8153
            10  C1b C    26.5009  -16.5102
            11  O1a O    27.6984  -15.8187
            12  N1a N    24.0749  -15.1097
            13  C1b C    26.5195  -15.1097
            14  O1a O    26.5195  -13.6983
            15  O2a O    17.9824  -18.6361
            16  C1b C    16.7772  -17.9401
            17  C1b C    15.5802  -18.6312
            18  C1b C    14.3793  -17.9376
            19  C1b C    13.1802  -18.6299
            20  C1b C    11.9804  -17.9370
            21  C1b C    10.7807  -18.6296
            22  C1a C     9.5812  -17.9368
            23  C1d C    17.9743  -15.8085
            24  X   F    16.7618  -15.1085
            25  X   F    18.6743  -14.5961
            26  X   F    17.2743  -17.0210
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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