KEGG   DRUG: FingolimodHelp
Entry
D10001                      Drug                                   

Name
Fingolimod (INN);
Gilenya (TN)
Formula
C19H33NO2
Exact mass
307.2511
Mol weight
307.4708
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Remark
ATC code: 
Chemical group: 
Activity
Immunosuppressant, Sphingosine-1-phosphate receptor agonist
Comment
Sphingosine [CPD:C00319] analog
Target
S1PR1 [HSA:1901] [KO:K04288]
  Pathway
Neuroactive ligand-receptor interaction
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AA Selective immunosuppressants
     L04AA27 Fingolimod
      D10001  Fingolimod (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Sphingolipid
    sphingosine-1-phosphate (S1P) receptor
     Fingolimod
      D10001  Fingolimod (INN)
BRITE hierarchy
Other DBs
CAS: 
162359-55-9
PubChem: 
ChEBI: 
ChEMBL: 
LigandBox: 
KCF data Show

ATOM        22
            1   C8x C    20.3000  -17.1500
            2   C8y C    20.3000  -18.5500
            3   C8x C    21.5124  -19.2500
            4   C8x C    22.7249  -18.5500
            5   C8y C    22.7249  -17.1500
            6   C8x C    21.5124  -16.4500
            7   C1b C    23.9560  -16.4390
            8   C1b C    25.1612  -17.1347
            9   C1d C    26.3435  -16.4519
            10  C1b C    27.5375  -17.1412
            11  O1a O    28.7254  -16.4552
            12  N1a N    25.1311  -15.7519
            13  C1b C    27.5560  -15.7519
            14  O1a O    27.5560  -14.3519
            15  C1b C    19.0876  -19.2500
            16  C1b C    17.8921  -18.5596
            17  C1b C    16.7047  -19.2451
            18  C1b C    15.5135  -18.5571
            19  C1b C    14.3240  -19.2438
            20  C1b C    13.1339  -18.5565
            21  C1b C    11.9438  -19.2435
            22  C1a C    10.7540  -18.5563
BOND        22
            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

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