Siponimod-[d11]

General Information
Catalog: BLP-004242
Molecular Formula: C29H24D11F3N2O3
Molecular Weight: 527.67
Related CAS: 1230487-00-9 (unlabelled)
Description Labelled Siponimod. Siponimod is a selective S1P1 and S1P5 agonist with EC50 of 0.39 nM and 0.98 nM, respectively. It has been approved by US FDA for the treatment of patients with active secondary progressive multiple sclerosis (SPMS).
Synonyms BAF312-D11; 1-({4-[(1E)-1-[({4-[(1,2,2,3,3,4,4,5,5,6,6-D11)cyclohexyl]-3-(trifluoromethyl)phenyl}methoxy)imino]ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid; (E)-1-(4-(1-(((4-(cyclohexyl-d11)-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid
IUPAC Name 1-[[2-ethyl-4-[(Z)-C-methyl-N-[[3-(trifluoromethyl)-4-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid
Canonical SMILES CCC1=C(C=CC(=C1)C(=NOCC2=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-/i4D2,5D2,6D2,7D2,8D2,22D
InChI Key KIHYPELVXPAIDH-NEBXIGIDSA-N
Purity >98%

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