Details of the Drug

General Information of Drug (ID: DMDZBQH)

Drug Name
FTY720-phosphate
Synonyms fingolimod phosphate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 387.5
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H34NO5P
IUPAC Name
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)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)
InChIKey
LRFKWQGGENFBFO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9908268
ChEBI ID
CHEBI:73420
CAS Number
402616-23-3
TTD ID
D06DYN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 1 (S1PR1) TT9JZCK S1PR1_HUMAN Agonist [2]
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Agonist [3]
Sphingosine-1-phosphate receptor 4 (S1PR4) TTZ8C5Q S1PR4_HUMAN Agonist [2]
Sphingosine-1-phosphate receptor 5 (S1PR5) TTDZCKV S1PR5_HUMAN Agonist [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [4]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [4]
Sphingosine 1-phosphate receptor 1 (S1PR1) OTLTXDQT S1PR1_HUMAN Drug Response [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2924).
2 The immune modulator FTY720 targets sphingosine 1-phosphate receptors. J Biol Chem. 2002 Jun 14;277(24):21453-7.
3 Immune cell regulation and cardiovascular effects of sphingosine 1-phosphate receptor agonists in rodents are mediated via distinct receptor subtypes. J Pharmacol Exp Ther. 2004 May;309(2):758-68.
4 Adverse effect of FTY720P on colonic Na(+) /K(+) ATPase is mediated via ERK, p38MAPK, PKC, and PI3K. J Appl Toxicol. 2023 Feb;43(2):220-229. doi: 10.1002/jat.4375. Epub 2022 Aug 17.
5 Structural insights into sphingosine-1-phosphate receptor activation. Proc Natl Acad Sci U S A. 2022 Apr 19;119(16):e2117716119. doi: 10.1073/pnas.2117716119. Epub 2022 Apr 11.