SIPONIMOD

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Synonyms
Status
Molecule Category Free-form
ATC L04AA42
UNII RR6P8L282I
EPA CompTox DTXSID40153847

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H35F3N2O3
Molecular Weight 516.6
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 PubMed PubMed FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) EDG receptor
0.4-750 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.4-750 - - - -

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 CHEMBL2336071
DrugBank DB12371
DrugCentral 5326
FDA SRS RR6P8L282I
Guide to Pharmacology 9289
PubChem 44599207
SureChEMBL SCHEMBL641699
ZINC ZINC000006717453
CONTENTS