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Etrasimod

CAT: 0931-TQ0227-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0227-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1206123-37-6
Target
LPL Receptor, S1P Receptor
Related Pathways
GPCR/G Protein
Purity
0.9977
Bioactivity
Etrasimod (APD334) is a specific and orally available antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50: 1.88 nM in CHO cells) .
Smiles
OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Molecular Formula
C26H26F3NO3
Molecular Weight
457.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Etrasimod

Etrasimod is an organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by carboxymethyl and [4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy groups at positions 3R and 7, respectively. It is a potent and functional antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50 = 1.88 nM in CHO cells). It has a role as a sphingosine-1-phosphate receptor 1 antagonist, an antibacterial agent, an anti-inflammatory drug and an immunosuppressive agent. It is a member of cyclopentanes, a monocarboxylic acid, an organic heterotricyclic compound, an aromatic ether and a member of (trifluoromethyl)benzenes. It is a conjugate acid of an etrasimod(1-).

CAS Number1206123-37-6
PubChem CID44623998
IUPAC Name2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
Molecular FormulaC26H26F3NO3
Molecular Weight457.5
XLogP6.4
Topological Polar Surface Area62.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity695
SMILES
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F
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
InChIKey
MVGWUTBTXDYMND-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of Etrasimod
CAS: 1206123-37-6
CID: 44623998
Formula: C26H26F3NO3
MW: 457.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.5
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass457.18647818
Monoisotopic Mass457.18647818
Topological Polar Surface Area62.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5458-1Etrasimod
HY-135432Etrasimod (arginine)
CS-O-57468Etrasimod-d9
MBS5781325Etrasimod arginine
C02048-25mgEtrasimod (APD334)
HY-12789R-01Etrasimod (Standard)

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