KEGG   DRUG: Etrasimod
Entry
D10930                      Drug                                   

Name
Etrasimod (USAN)
Formula
C26H26F3NO3
Exact mass
457.1865
Mol weight
457.4848
Structure
Remark
Chemical structure group: DG02444
Efficacy
Anti-inflammatory disease, Sphingosine-1-phosphate receptor agonist
Comment
Treatment of autoimmune and inflammatory disease
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
     D10930  Etrasimod (USAN)
Other DBs
CAS: 1206123-37-6
PubChem: 342581787
ChEMBL: CHEMBL3358920
LinkDB
KCF data

ATOM        33
            1   C8y C    14.7000  -16.8700
            2   C8y C    14.7000  -18.2700
            3   N4x N    16.0315  -18.7026
            4   C8y C    16.8544  -17.5700
            5   C8y C    16.0315  -16.4374
            6   C8x C    13.4876  -16.1700
            7   C8y C    12.2751  -16.8700
            8   C8x C    12.2751  -18.2700
            9   C8x C    13.4876  -18.9700
            10  O2a O    11.0440  -16.1590
            11  C1b C     9.8388  -16.8547
            12  C8y C     8.6565  -16.1719
            13  C8x C     8.6566  -14.7702
            14  C8x C     7.4442  -14.0701
            15  C8y C     6.2317  -14.7700
            16  C8y C     6.2316  -16.1717
            17  C8x C     7.4440  -16.8718
            18  C1y C     5.0181  -14.0691
            19  C1x C     4.8722  -12.6801
            20  C1x C     3.5061  -12.3895
            21  C1x C     2.8076  -13.5990
            22  C1x C     3.7420  -14.6371
            23  C1d C     5.0186  -16.8718
            24  X   F     3.8062  -17.5718
            25  X   F     4.3186  -15.6594
            26  X   F     5.7186  -18.0843
            27  C1y C    18.1859  -17.1374
            28  C1x C    18.1859  -15.7374
            29  C1x C    16.8544  -15.3047
            30  C1b C    19.3338  -17.9713
            31  C6a C    20.5943  -17.4102
            32  O6a O    21.7267  -18.2331
            33  O6a O    20.7384  -16.0390
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  22 1
            26   16  23 1
            27   23  24 1
            28   23  25 1
            29   23  26 1
            30    4  27 1
            31   27  28 1
            32   28  29 1
            33    5  29 1
            34   27  30 1 #Down
            35   30  31 1
            36   31  32 1
            37   31  33 2

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