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Amiselimod hydrochloride

CAT: 0013-GTR19177605-08Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19177605-08Size:100 mg
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Description
Amiselimod hydrochloride (MT-1303 hydrochloride) is a selective sphingosine 1-phosphate receptor 1 (S1P1) modulator. It has been investigated in preclinical in vivo models of autoimmune diseases, such as multiple sclerosis and inflammatory bowel disease, for its immunomodulatory effects through lymphocyte sequestration.
CAS Number
942398-84-7
Product Name Alternative
S1P1, S1P Receptor, S1PReceptor, Inhibitor, LPL, LPLReceptor, LPL Receptor, Lysophospholipid Receptor, inhibit, MT-1303 hydrochloride, MT-1303 Hydrochloride, MT1303, MT-1303, MT1303 Hydrochloride, MT 1303, MT 1303 Hydrochloride, Amiselimod Hydrochloride, Amiselimod, Amiselimod hydrochloride
Field of Research
Pharmacology & Drug Discovery
Purity
99.55% (May vary between batches)
Solubility
DMSO:27 mg/mL (65.23 mM)
Smiles
Cl.CCCCCCCOc1ccc (CCC (N) (CO) CO) cc1C (F) (F) F
Molecular Formula
C19H31ClF3NO3
Molecular Weight
413.9
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Amiselimod Hydrochloride
CAS Number942398-84-7
PubChem CID67418070
IUPAC Name2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
Molecular FormulaC19H31ClF3NO3
Molecular Weight413.9
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count27
Formal Charge0
Complexity376
SMILES
CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F.Cl
InChI
InChI=1S/C19H30F3NO3.ClH/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25;/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3;1H
InChIKey
GEDVJGOVRLHFQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Amiselimod Hydrochloride
CAS: 942398-84-7
CID: 67418070
Formula: C19H31ClF3NO3
MW: 413.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight413.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass413.1944560
Monoisotopic Mass413.1944560
Topological Polar Surface Area75.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity376
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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