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Siponimod

CAT: 0013-GTR19171877-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19171877-01Size:2 mg
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Description
Siponimod
CAS Number
1230487-00-9
Product Name Alternative
Inhibit, multiple sclerosis, inflammation, LPL Receptor, LPL, LPLReceptor, neurodegeneration, Lysophospholipid Receptor, lymphocytes, Inhibitor, BAF 312, BAF312, BAF-312, Siponimod, S1PReceptor, S1P receptor, S1P Receptor, S1P1, S1P1 agonist, S1P2, S1P3, S1P4, S1P5, progressive
Field of Research
Pharmacology & Drug Discovery
Purity
97.08% (May vary between batches)
Solubility
Ethanol:41 mg/mL (79.37 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (1.94 mM) ; DMSO:29.71 mg/mL (57.51 mM)
Smiles
C (F) (F) (F) C1=C (C=CC (CO/N=C (\C) /C2=CC (CC) =C (CN3CC (C (O) =O) C3) C=C2) =C1) C4CCCCC4
Molecular Formula
C29H35F3N2O3
Molecular Weight
516.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Siponimod

Siponimod, also known as Mayzent, by Novartis, is a new drug formulated for the management of Multiple Sclerosis (MS). It was approved by the FDA on March 26, 2019 and by Health Canada on February 20, 2020. This drug is considered a sphingosine-1-phosphate (S1P) receptor modulator and is thought to play a role in suppressing the central nervous system inflammation that is associated with MS. Multiple Sclerosis (MS) is an autoimmune disease of the central nervous system that is chronic and inflammatory, disrupting communication between the brain and other parts of the body. Most patients diagnosed with this illness experience their initial disease symptoms between the age of 20 to 40, often the most productive years of life. Symptoms may include but are not limited to fatigue, gait changes, bowel or bladder dysfunction, abnormal muscle twitching, vision disturbance, and depressing or mood swings. MS is one of the most common causes of neurological disability in young adults and is found to occur more frequently in women than in men.

CAS Number1230487-00-9
PubChem CID44599207
IUPAC Name1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
Molecular FormulaC29H35F3N2O3
Molecular Weight516.6
XLogP4.8
Topological Polar Surface Area62.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity777
SMILES
CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O
InChI
InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
InChIKey
KIHYPELVXPAIDH-HNSNBQBZSA-N
Chemical Structure
2D Structure
2D structure of Siponimod
CAS: 1230487-00-9
CID: 44599207
Formula: C29H35F3N2O3
MW: 516.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.6
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass516.25997747
Monoisotopic Mass516.25997747
Topological Polar Surface Area62.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
206455Siponimod
B3225-25BAF312 (Siponimod)
AR-S10437-01Siponimod Trifluoroacetate
C12506-01Siponimod (BAF312)
CS-EO-02968Siponimod-d5
CS-CX-00610Siponimod D11
HY-12355ASiponimod (hemifumarate)
MBS5806729Siponimod hemifumarate
AR-S10418-01Siponimod Dimer
AR-S10421-01(Z) -Siponimod

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