Details of the Drug

General Information of Drug (ID: DMJPXZ4)

Drug Name
GSK618334
Synonyms
Fingolimod hydrochloride; 162359-56-0; FTY720; Fingolimod HCl; Gilenya; Gilenia; Fty-720; Fty 720; Fingolimod (FTY720) HCl; Fingolimod (hydrochloride); 2-Amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride; 2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride; UNII-G926EC510T; Fingolimod hydrochloride [USAN]; CHEBI:63112; G926EC510T; 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride; AK-33554; 2-AMINO-2-[2-(4-OCTYL-PHENYL)-ETHYL]-PROPANE-1,3-DIOL HCL; Fingolimod-d4 Hydrochloride
Indication
Disease Entry ICD 11 Status REF
Drug abuse 6C4G.1Z Phase 1 [1]
Nasopharyngeal carcinoma 2B6B Investigative [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 343.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 12
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 3
Chemical Identifiers
Formula
C19H34ClNO2
IUPAC Name
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrochloride
Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl
InChI
InChI=1S/C19H33NO2.ClH/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;1H
InChIKey
SWZTYAVBMYWFGS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
107969
ChEBI ID
CHEMBL63112
CAS Number
162359-56-0
TTD ID
D0HI1K
INTEDE ID
DR0697
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Antagonist [3]
Sphingosine kinase 1 (SPHK1) TTOHFIY SPHK1_HUMAN Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 4F2 (CYP4F2)
Main DME 		DE3GT9C CP4F2_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Autophagy protein 5 (ATG5) OT4T5SMS ATG5_HUMAN Gene/Protein Processing [5]
B-lymphocyte antigen CD19 (CD19) OTCPF9NF CD19_HUMAN Gene/Protein Processing [6]
CD40 ligand (CD40LG) OT75Z6A6 CD40L_HUMAN Gene/Protein Processing [6]
Cyclin-G2 (CCNG2) OTII38K2 CCNG2_HUMAN Gene/Protein Processing [7]
Forkhead box protein P3 (FOXP3) OTA9Z9OC FOXP3_HUMAN Gene/Protein Processing [6]
Hydroxymethylglutaryl-CoA synthase, cytoplasmic (HMGCS1) OTCO26FV HMCS1_HUMAN Gene/Protein Processing [7]
Isopentenyl-diphosphate Delta-isomerase 1 (IDI1) OTGM06VJ IDI1_HUMAN Gene/Protein Processing [7]
Kelch-like protein 24 (KLHL24) OTWZSX5C KLH24_HUMAN Gene/Protein Processing [7]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [5]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Drug abuse
ICD Disease Classification 6C4G.1Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Cytochrome P450 4F2 (CYP4F2) DME CYP4F2 5.10E-01 -3.24E-02 -1.39E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00513279) To Investigate If Single Doses Of GSK618334 Are Safe And To Investigate Blood Levels Of GSK618334. U.S. National Institutes of Health.
2 Sphingosine kinase 1 is a potential therapeutic target for nasopharyngeal carcinoma.Oncotarget. 2016 Dec 6;7(49):80586-80598.
3 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
4 Product information - Gilenya.
5 FTY720 induces autophagy-related apoptosis and necroptosis in human glioblastoma cells. Toxicol Lett. 2015 Jul 2;236(1):43-59. doi: 10.1016/j.toxlet.2015.04.015. Epub 2015 May 1.
6 Phase IIa trial of fingolimod for amyotrophic lateral sclerosis demonstrates acceptable acute safety and tolerability. Muscle Nerve. 2017 Dec;56(6):1077-1084. doi: 10.1002/mus.25733. Epub 2017 Aug 29.
7 Transcriptome-based functional classifiers for direct immunotoxicity. Arch Toxicol. 2014 Mar;88(3):673-89.