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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:
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.
sphingosine-1-phosphate receptor 1 antagonist  Any sphingosine-1-phosphate receptor (S1PR) antagonist that acts as an antagonist for the subtype 1 receptors (S1PR1).
Applications:
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.
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
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