Ponesimod

Base Information

• Chemical Name: Ponesimod
• CAS No.: 854107-55-4
• Deprecated CAS: 1352632-69-9
• Molecular Formula: C₂₃H₂₅ClN₂O₄S
• Molecular Weight: 460.981
• European Community (EC) Number: 848-887-0
• UNII: 5G7AKV2MKP
• ChEMBL ID: CHEMBL1096146
• DSSTox Substance ID: DTXSID50234631
• Metabolomics Workbench ID: 153080
• NCI Thesaurus Code: C96534
• Pharos Ligand ID: 4DVFVWMX8MMH,4DVYJN2JZLF5
• RXCUI: 2532300
• Wikipedia: Ponesimod
• Mol file: 854107-55-4.mol

Synonyms:5-(3-chloro-4-(2,3-dihydroxy-propoxy)benzylidene)-2-propylimino-3-o-tolyl-thiazolidin-4-one;ACT 128800;ACT-128800;ACT128800;ponesimod;ponvory

Chemical Property of Ponesimod

Chemical Property:

• Boiling Point: 658.0±65.0 °C(Predicted)
• PKA: 13.38±0.20(Predicted)
• PSA: 107.66000
• Density: 1.30±0.1 g/cm3(Predicted)
• LogP: 4.33230
• Solubility.: Soluble in DMSO
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 460.1223562
• Heavy Atom Count: 31
• Complexity: 674

Purity/Quality:

99%, ^*data from raw suppliers

Ponesimod ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Drug Classes: Multiple Sclerosis Agents
• Canonical SMILES: CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C
• Isomeric SMILES: CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@@H](CO)O)Cl)/S1)C3=CC=CC=C3C
• Recent ClinicalTrials: Long-term Extension to Study AC-058B301 to Investigate Safety, Tolerability and Disease Control of Ponesimod 20 mg in Patients With Relapsing Multiple Sclerosis
• Recent EU Clinical Trials: Multi-center, Randomized, Double-blind, Parallel-group, Double-dummy, Active-controlled, Comparative Study to Evaluate the Efficacy, Safety, Pharmacokinetics, and Pharmacodynamics of Ponesimod Versus Fingolimod During 108 Weeks of Treatment in Pediatric Participants, 10 to <18 Years Old, with Relapsing-remitting Multiple Sclerosis
• Uses: Ponesimod is an orally active sphingosine-1-phosphate receptor agonist. It protects against lymphocyte-mediated tissue inflammation.

Technology Process of Ponesimod

There total 10 articles about Ponesimod which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 84.0%

(2Z,5Z)-5-[(3-chloro-4-hydroxyphenyl)methylene]-3-(o-tolyl)-2-propyliminothiazolidin-4-one (1029435-58-2) + (2R)-3-chloro-1,2-propanediol (57090-45-6) → Ponesimod (854111-49-2,854107-55-4)

Guidance literature:

With potassium tert-butylate; In ethanol; at 20 - 88 ℃; for 24.5h;

Reference yield: 32.0%

(Z)-2-propylimino-3-(2-methylphenyl)thiazolidin-4-one (854107-53-2) + 4-(2,3-dihydroxypropoxy)-3-chlorobenzaldehyde (854107-60-1) → (Z,Z)-5-[3-chloro-4-(2,3-dihydroxypropoxy)benzylidene]-2-propylimino-3-o-tolyl-thiazolidin-4-one (854111-49-2,854107-55-4)

Guidance literature:

With sodium acetate; acetic acid; at 85 ℃; for 18h;

DOI:10.1021/jm100181s

Reference yield:

(Z)-2-propylimino-3-(2-methylphenyl)thiazolidin-4-one (854107-53-2) + 3-chloro-4-((4R)-2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)benzaldehyde (854107-54-3) → Ponesimod (854111-49-2,854107-55-4)

Guidance literature:

(Z)-2-propylimino-3-(2-methylphenyl)thiazolidin-4-one; 3-chloro-4-((4R)-2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)benzaldehyde; With sodium acetate; In acetic acid; at 110 ℃; for 4h;

With water; In acetic acid; at 110 ℃; for 1h;

With sodium methylate; In methanol; at 20 ℃; for 0.666667h;

upstream raw materials:

(Z)-2-propylimino-3-(2-methylphenyl)thiazolidin-4-one

4-(2,3-dihydroxypropoxy)-3-chlorobenzaldehyde

3-chloro-4-((4R)-2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)benzaldehyde

(2Z,5Z)-5-[(3-chloro-4-hydroxyphenyl)methylene]-3-(o-tolyl)-2-propyliminothiazolidin-4-one

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