Marvin  04301314042D          

 22 22  0  0  0  0            999 V2000
   15.2223  -13.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2223  -14.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740  -12.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740  -15.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258  -13.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258  -14.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699  -15.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9188  -14.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664  -15.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154  -14.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6785  -12.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8292  -13.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9821  -12.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1325  -13.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2854  -12.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9844  -11.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1372  -10.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9821  -14.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9188  -13.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669  -12.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152  -13.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0706  -12.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 20 19  1  0  0  0  0
  9  8  1  0  0  0  0
 21 20  1  0  0  0  0
 10 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <ID>
CHEBI:63115

> <NAME>
fingolimod

> <DEFINITION>
An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate.

> <STAR>
3

> <SYNONYM>
FTY720; FTY-720

> <IUPAC_NAME>
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

> <INN>
fingolimodum; fingolimod; fingolimod; fingolimod

> <FORMULA>
C19H33NO2

> <MASS>
307.47080

> <MONOISOTOPIC_MASS>
307.25113

> <CHARGE>
0

> <SMILES>
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1

> <INCHI>
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

> <INCHIKEY>
KKGQTZUTZRNORY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
162359-55-9

> <REAXYS_REGISTRY_NUMBER>
7811195

> <CHEMIDPLUS>
162359-55-9

> <DRUGBANK_ACCESSION>
DB08868

> <KEGG_DRUG_ACCESSION>
D10001

> <WIKIPEDIA_ACCESSION>
Fingolimod

> <PUBMED_CITATION>
11888913; 16571654; 17203219; 19940275; 21045200; 21045201; 21280229; 21394595; 21425262; 21456524; 21459808; 21652609; 21669553; 21789537; 21790210; 21838759; 21845450; 21906625; 21955849; 23073075; 23167788; 23183172; 23211038; 23223539; 23261767; 23471662; 23508350; 23518370; 23531349; 23541049

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