ETRASIMOD

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Synonyms
Status
Molecule Category Free-form
UNII 6WH8495MMH

Structure

InChI Key MVGWUTBTXDYMND-QGZVFWFLSA-N
Smiles O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChI
InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26F3NO3
Molecular Weight 457.49
AlogP 6.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 62.32
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Sphingosine 1-phosphate receptor Edg-1 agonist AGONIST PubMed Other
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
0.04-147 1.88 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
0.34 58 - - -
Homo sapiens
0.04-147 1.88 - - -
Macaca mulatta
0.32 98 - - -
Mus musculus
0.44 101 - - -
Rattus norvegicus
0.32 51 - - -

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 CHEMBL3358920
DrugBank DB14766
FDA SRS 6WH8495MMH
Guide to Pharmacology 9331
PubChem 44623998
SureChEMBL SCHEMBL1919311
ZINC ZINC000117522788
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