KEGG   DRUG: Ozanimod
Entry
D10968                      Drug                                   

Name
Ozanimod (USAN/INN)
Formula
C23H24N4O3
Exact mass
404.1848
Mol weight
404.4617
Structure
Simcomp
Remark
ATC code: L04AA38
Chemical structure group: DG02827
Product (DG02827): D10967<US>
Efficacy
Anti-ulcerative, Sphingosine-1-phosphate receptor modulator
Comment
Treatment of relapsing multiple sclerosis, ulcerative colitis
Target
  Pathway
hsa04071  Sphingolipid signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AA Selective immunosuppressants
     L04AA38 Ozanimod
      D10968  Ozanimod (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Sphingolipid
    S1PR
     D10968  Ozanimod (USAN/INN)
Other DBs
CAS: 1306760-87-1
PubChem: 342581817
ChEMBL: CHEMBL3707247
LinkDB
KCF data

ATOM        30
            1   C8x C    10.3600  -14.5600
            2   C8y C    10.3600  -15.9600
            3   C8y C    11.5724  -16.6600
            4   C8x C    12.7849  -15.9600
            5   C8y C    12.7849  -14.5600
            6   C8x C    11.5724  -13.8600
            7   C3b C    11.5724  -18.0600
            8   N3a N    11.5724  -19.4600
            9   O2a O     9.1476  -16.6600
            10  C1c C     7.9521  -15.9696
            11  C1a C     6.7647  -16.6551
            12  C1a C     7.9520  -14.5603
            13  C8y C    14.0160  -13.8490
            14  N5x N    15.2856  -14.4142
            15  C8y C    16.2155  -13.3813
            16  N5x N    15.5206  -12.1778
            17  O2x O    14.1612  -12.4668
            18  C8y C    17.6155  -13.3813
            19  C8y C    18.3166  -14.5957
            20  C8y C    19.7166  -14.5957
            21  C8x C    20.4166  -13.3833
            22  C8x C    19.7156  -12.1689
            23  C8x C    18.3156  -12.1689
            24  C1x C    17.8839  -15.9271
            25  C1x C    19.0165  -16.7501
            26  C1y C    20.1492  -15.9272
            27  N1b N    21.4999  -16.3657
            28  C1b C    22.7024  -15.6800
            29  C1b C    23.9149  -16.3800
            30  O1a O    25.1273  -15.6800
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     3   7 1
            8     7   8 3
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13    5  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   13  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   20  26 1
            30   26  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   29  30 1

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