SIPONIMOD FUMARATE

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Synonyms
Status
Molecule Category Mixture
UNII Z7G02XZ0M6

Structure

InChI Key JNLIKIBISICTMS-PEJBKAKVSA-N
Smiles CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/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+

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H74F6N4O10
Molecular Weight 1149.28
AlogP 6.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 62.13
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Sphingosine 1-phosphate receptor Edg-1 agonist AGONIST FDA PubMed PubMed

Target Conservation

Protein: Sphingosine 1-phosphate receptor Edg-1
Description: Sphingosine 1-phosphate receptor 1
Organism : Homo sapiens
P21453 ENSG00000170989

Cross References

Resources Reference
ChEMBL CHEMBL4298150
FDA SRS Z7G02XZ0M6
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