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CHEBI:229231 - etrasimod arginine

Default Structure
ChEBI IDCHEBI:229231
ChEBI Nameetrasimod arginine
Stars
DefinitionAn organoammonium salt obtained by combining etrasimod with one molar equivalent of L-arginine. It is a sphingosine 1-phosphate receptor modulator approved for the treatment of moderately to severely active ulcerative colitis in adults.
Last Modified16 April 2024
SubmitterAdnan
DownloadsMolfile
FormulaC26H26F3NO3.C6H14N4O2
Net Charge0
Average Mass631.696
Monoisotopic Mass631.29815
SMILESN=C(N)NCCC[C@H](N)C(=O)O.O=C(O)C[C@H]1CCc2c1nc1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H26F3NO3.C6H14N4O2/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;7-4(5(11)12)2-1-3-10-6(8)9/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t17-;4-/m10/s1
InChIKeyGVPVVOSNDUAUKM-BPGOJFKZSA-N
Roles Classification
Biological Roles:
sphingosine-1-phosphate receptor 1 antagonist  Any sphingosine-1-phosphate receptor (S1PR) antagonist that acts as an antagonist for the subtype 1 receptors (S1PR1).
immunosuppressive agent  An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response.
Applications:
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
immunosuppressive agent  An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response.
ChEBI Ontology
Outgoing Relation(s)
etrasimod arginine (CHEBI:229231) has part L-argininium(1+) (CHEBI:32682)
etrasimod arginine (CHEBI:229231) has part etrasimod(1−) (CHEBI:229232)
etrasimod arginine (CHEBI:229231) has role anti-inflammatory drug (CHEBI:35472)
etrasimod arginine (CHEBI:229231) has role immunosuppressive agent (CHEBI:35705)
etrasimod arginine (CHEBI:229231) has role sphingosine-1-phosphate receptor 1 antagonist (CHEBI:144998)
etrasimod arginine (CHEBI:229231) is a organoammonium salt (CHEBI:46850)
IUPAC Name 
L-arginine—[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (1/1)
Synonyms  Source
APD334 arginineDrugBank
APD 334 L-arginineChEBI
APD334 L-arginineDrugBank
etrasimod L-arginineDrugBank
PF-07915503ChEBI
PF-07915503-94ChEBI
Brand Name  Source
VelsipityKEGG DRUG
Manual XrefsDatabases
D10931KEGG DRUG
DBSALT003430DrugBank
Registry NumbersSources
CAS:1206123-97-8DrugBank
Citations