Etrasimod
2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
Molecular Identity
Etrasimod
2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID: 44623998
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-).
2D Structure
Properties
C26H26F3NO3
Molecular Formula
457.50
Molecular Weight
g/mol
457.1865
Exact Mass
Da
6.4
XLogP
Above Lipinski threshold
62.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
695
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Etrasimod1206123-37-6APD334APD-334etrasimodum6WH8495MMHAPD-334(FREE ACID)2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid(R)-2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl) acetic acid2-((3R)-7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetic acidRefChem:1392962-((3R)-7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1H,2H,3H,4H-cyclopenta(b)indol-3-yl)acetic acid(R)-2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acidEtrasimod [USAN]Etrasimod(APD334)
Data from PubChem (NCBI)
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