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Siponimod fumarate

CAT: 0926-BS168323-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BS168323-01Size:50 mg
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CAS Number
1234627-85-0
Smiles
CCC1=C (C=CC (=C1) C (=NOCC2=CC (=C (C=C2) C3CCCCC3) C (F) (F) F) C) CN4CC (C4) C (=O) O.CCC1=C (C=CC (=C1) C (=NOCC2=CC (=C (C=C2) C3CCCCC3) C (F) (F) F) C) CN4CC (C4) C (=O) O.C (=CC (=O) O) C (=O) O
Controlled
No

Chemical Information

Siponimod Fumarate

Siponimod Fumarate is the fumarate salt form of siponimod, an orally bioavailable sphingosine 1-phosphate (S1P) receptor modulator, with potential anti-inflammatory and immunomodulating activities. Upon oral administration, siponimod targets and binds to S1P receptors 1 and 5 on lymphocytes. This prevents the egress of lymphocytes from lymph nodes, thereby reducing both the number of circulating peripheral lymphocytes and the infiltration of lymphocytes into target tissues, such as the central nervous system (CNS). This prevents lymphocyte-mediated immune response and may reduce inflammation. S1P plays a key role in lymphocyte migration from lymphoid tissues. Siponimod does not target S1P receptor 3, the activation of which may be responsible for adverse effects such as bradycardia associated with other S1P receptor modulators.

CAS Number1234627-85-0
PubChem CID46700777
IUPAC Name(E)-but-2-enedioic acid;bis(1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)
Molecular FormulaC62H74F6N4O10
Molecular Weight1149.3
Topological Polar Surface Area199
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count20
Heavy Atom Count82
Formal Charge0
Complexity896
SMILES
CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O.CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(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;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19+;2-1+
InChIKey
JNLIKIBISICTMS-PEJBKAKVSA-N
Chemical Structure
2D Structure
2D structure of Siponimod Fumarate
CAS: 1234627-85-0
CID: 46700777
Formula: C62H74F6N4O10
MW: 1149.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1149.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count20
Exact Mass1148.53091354
Monoisotopic Mass1148.53091354
Topological Polar Surface Area199 Ų
Heavy Atom Count82
Formal Charge0
Complexity896
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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