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Etrasimod

CAT: 0127-BUP08934-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08934-04Size:50 mg
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CAS Number
1206123-37-6
Synonyms
APD334
Purity
=98%
Smiles
OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21

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
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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)

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