Fingolimod

Details

• Internal ID: 058c57e2-e257-4c5e-9fcb-f116dd042843
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
• 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
• InChI Key: KKGQTZUTZRNORY-UHFFFAOYSA-N
• Popularity: 3,207 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₃NO₂
• Molecular Weight: 307.50 g/mol
• Exact Mass: 307.251129295 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 4.20

Synonyms

• 162359-55-9
• 2-Amino-2-(4-octylphenethyl)propane-1,3-diol
• 2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
• Fty-720
• Fingolimod [INN]
• 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol
• fingolimodum
• UNII-3QN8BYN5QF
• 3QN8BYN5QF
• 1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-
• CHEBI:63115
• 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-
• Gilenya (TN)
• 2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol
• CHEMBL314854
• DTXSID40167363
• Fingolimod (INN)
• FINGOLIMOD (MART.)
• FINGOLIMOD [MART.]
• FTY-720A
• 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol
• 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol
• C19H33NO2
• Fingolimod- Bio-X
• FINGOLIMOD [MI]
• FINGOLIMOD [VANDF]
• SCHEMBL7445
• FINGOLIMOD [WHO-DD]
• GTPL2407
• DTXCID0089854
• FINGOLIMOD [ORANGE BOOK]
• L04AA27
• KKGQTZUTZRNORY-UHFFFAOYSA-N
• HMS3743O13
• AMY22173
• BCP05969
• BDBM50158336
• NSC755643
• s5950
• AKOS015999594
• DB05286
• DB08868
• NSC-755643
• NCGC00188399-01
• NCGC00188399-03
• NCGC00188399-04
• NCGC00188399-06
• NCGC00188399-16
• AC-25899
• AS-68987
• BF164460
• HY-11063
• FT-0660847
• 2-(4-octylphenethyl)-2-aminopropane-1,3-diol
• D10001
• D70458
• 2-amino-2-(4-octylphenyl)ethylpropane-1,3-diol
• EN300-18802383
• Q425137
• 2-amino-2-hydroxymethyl-4-(4-(octyl)phenyl)butanol
• BRD-K88025533-003-01-7
• 2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane-1,3-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4333	P21453	Sphingosine 1-phosphate receptor Edg-1	0.3 nM	EC50	via Super-PRED
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	3 nM	EC50	via Super-PRED
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	0.3 nM	EC50	via Super-PRED
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	0.3 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.03%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.89%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.89%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	90.93%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.66%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.60%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.20%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	83.90%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.79%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.46%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.95%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.46%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 107970
• LOTUS: LTS0203935
• wikiData: Q425137