KEGG   DRUG: PonesimodHelp
Entry
D11215                      Drug                                   

Name
Ponesimod (USAN/INN)
Formula
C23H25ClN2O4S
Exact mass
460.1224
Mol weight
460.9736
Structure
Mol fileKCF fileDB search
Efficacy
Immunomodulator, Sphingosine-1-phosphate receptor agonist
Comment
Treatment of multiple sclerosis, chronic graft- versus-host disease
Target
S1PR1 [HSA:1901] [KO:K04288]
  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
    S1PR1
     D11215  Ponesimod (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 854107-55-4
PubChem: 384585193
ChEMBL: CHEMBL1096146
LinkDB All DBs
KCF data Show

ATOM        31
            1   C8x C     8.1900  -13.5800
            2   C8x C     8.1900  -14.9800
            3   C8y C     9.3800  -15.6800
            4   C8y C    10.6400  -14.9800
            5   C8x C    10.6400  -13.5800
            6   C8x C     9.3800  -12.8800
            7   N1y N    11.8300  -15.6800
            8   C2y C    12.2500  -17.0100
            9   S2x S    13.6500  -17.0100
            10  C2y C    14.0700  -15.7500
            11  C5x C    12.9500  -14.9100
            12  C8y C    16.4500  -15.7500
            13  C8x C    16.4500  -17.1500
            14  C8x C    17.6400  -17.8500
            15  C8y C    18.9000  -17.1500
            16  C8y C    18.9000  -15.7500
            17  C8x C    17.6400  -15.0500
            18  C2b C    15.2600  -15.0500
            19  N2b N    11.4224  -18.1392
            20  X   Cl   20.1066  -15.0400
            21  O2a O    20.1066  -17.8600
            22  C1b C    21.3163  -17.1747
            23  C1c C    22.5366  -17.8930
            24  C1b C    23.7458  -17.2087
            25  O1a O    24.9452  -17.9151
            26  O1a O    22.5243  -19.3199
            27  O5x O    12.9788  -13.5103
            28  C1a C     9.3628  -17.0799
            29  C1b C    12.0432  -19.3786
            30  C1b C    13.4382  -19.3914
            31  C1a C    14.1268  -20.6099
BOND        33
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   12  18 1
            20   18  10 2
            21    8  19 2
            22   16  20 1
            23   15  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 1 #Up
            29   11  27 2
            30    3  28 1
            31   19  29 1
            32   29  30 1
            33   30  31 1

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