Etrasimod (arginine)

Chemical Information
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 Number | 1206123-97-8 |
| PubChem CID | 44624336 |
| 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 Formula | C32H40F3N5O5 |
| Molecular Weight | 631.7 |
| Topological Polar Surface Area | 190 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 871 |
| Property | Value |
|---|---|
| Molecular Weight | 631.7 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 11 |
| Exact Mass | 631.29815388 |
| Monoisotopic Mass | 631.29815388 |
| Topological Polar Surface Area | 190 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 871 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 2 |
| Compound Is Canonicalized | Yes |
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