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Etrasimod (arginine)

CAT: 0804-HY-135432Size: 1 EachDry Ice: NoHazardous: No
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Description
Etrasimod arginine is an orally available S1P receptor modulator that is a potent full agonist of the S1P1 receptor and has partial agonist activity at S1P4. Etrasimod arginine reduces inflammation in a CD4+CD45RBhigh T cell-transferred mouse colitis model[1].
CAS Number
1206123-97-8
Product Name Alternative
APD334 (arginine)
UNSPSC
12352005
Target
LPL Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/etrasimod-arginine.html
Smiles
N[C@@H](CCCNC(N)=N)C(O)=O.O=C(O)C[C@H]1CCC2=C1NC3=C2C=C(OCC4=CC=C(C5CCCC5)C(C(F)(F)F)=C4)C=C3
Molecular Formula
C32H40F3N5O5
Molecular Weight
631.69
References & Citations
[1]Etrasimod arginine. Sphingosine-1-phosphate receptor 1 (S1P1 receptor) agonist, Treatment of ulcerative colitis
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Etrasimod Arginine

Etrasimod arginine is an 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. It has a role as a sphingosine-1-phosphate receptor 1 antagonist, an anti-inflammatory drug and an immunosuppressive agent. It contains an etrasimod(1-) and a L-argininium(1+).

CAS Number1206123-97-8
PubChem CID44624336
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
Molecular FormulaC32H40F3N5O5
Molecular Weight631.7
Topological Polar Surface Area190
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count45
Formal Charge0
Complexity871
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.C(C[C@@H](C(=O)O)N)CN=C(N)N
InChI
InChI=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
InChIKey
GVPVVOSNDUAUKM-BPGOJFKZSA-N
Chemical Structure
2D Structure
2D structure of Etrasimod Arginine
CAS: 1206123-97-8
CID: 44624336
Formula: C32H40F3N5O5
MW: 631.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass631.29815388
Monoisotopic Mass631.29815388
Topological Polar Surface Area190 Ų
Heavy Atom Count45
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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