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Siponimod

CAT: 0931-T6403-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T6403-07Size:100 mg
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CAS Number
1230487-00-9
Target
S1P Receptor, LPL Receptor
Related Pathways
GPCR/G Protein
Purity
0.998
Bioactivity
BAF312 (Siponimod (BAF-312) ), a next-generation S1P receptor modulator, is specific for S1P1 and S1P5 receptors with EC50 of 0.39 nM and 0.98 nM, respectively. The specificity of BAF312 for S1P1 and S1P5 receptors exhibits >1000-fold over S1P2, S1P3 and S1P4 receptors.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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)
S7179-25mgSiponimod (BAF312)
AR-S10437-01Siponimod Trifluoroacetate
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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