fingolimod-phosphate   

GtoPdb Ligand ID: 2924

Synonyms: fingolimod phosphate | FTY-P | FTY720-P | FTY720-phosphate
Compound class: Synthetic organic
Comment: Active metabolite of the prodrug fingolimod.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 122.82
Molecular weight 387.22
XLogP 3.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCc1ccc(cc1)CCC(COP(=O)(O)O)(CO)N
Isomeric SMILES CCCCCCCCc1ccc(cc1)CCC(COP(=O)(O)O)(CO)N
InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
InChI Key LRFKWQGGENFBFO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Prodrug fingolimod
IUPAC Name
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Synonyms
fingolimod phosphate | FTY-P | FTY720-P | FTY720-phosphate
Database Links
BindingDB Ligand 50152337
ChEMBL Ligand CHEMBL114606
GtoPdb PubChem SID 135650290
PubChem CID 9908268
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