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854107-55-4,MFCD18207776
Catalog No.:AA00G3OO

854107-55-4 | Ponesimod

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1mg
98%
in stock  
$14.00   $10.00
- +
5mg
98%
in stock  
$33.00   $23.00
- +
10mg
98%
in stock  
$49.00   $34.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA00G3OO
Chemical Name:
Ponesimod
CAS Number:
854107-55-4
Molecular Formula:
C23H25ClN2O4S
Molecular Weight:
460.9736
MDL Number:
MFCD18207776
SMILES:
CCCN=C1S/C(=C\c2ccc(c(c2)Cl)OC[C@@H](CO)O)/C(=O)N1c1ccccc1C
Properties
Computed Properties
 
Complexity:
674  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
1  
Formal Charge:
0  
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0  
Rotatable Bond Count:
8  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
4.6  

Downstream Synthesis Route

[1]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2005/54215,2005,A1Locationinpatent:Page/Pagecolumn28;70

CASUnavailable 
  854107-55-4 

[1]Locationinpatent:experimentalpartBolli,MartinH.;Abele,Stefan;Binkert,Christoph;Bravo,Roberto;Buchmann,Stephan;Bur,Daniel;Gatfield,John;Hess,Patrick;Kohl,Christopher;Mangold,Céline;Mathys,Boris;Menyhart,Katalin;Müller,Claus;Nayler,Oliver;Scherz,Michael;Schmidt,Gunther;Sippel,Virginie;Steiner,Beat;Strasser,Daniel;Treiber,Alexander;Weller,Thomas[JournalofMedicinalChemistry,2010,vol.53,#10,p.4198-4211]

1029435-58-2    57090-45-6   
Ponesimod 

[1]Patent:WO2014/27330,2014,A1.Locationinpatent:Page/Pagecolumn17-19

[1]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2014/27330,2014,A1Locationinpatent:Page/Pagecolumn22

[1]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2014/27330,2014,A1

Literature

Title: Disease modifying therapies for relapsing multiple sclerosis.

Journal: BMJ (Clinical research ed.) 20160822

Title: Modulators of the Sphingosine 1-phosphate receptor 1.

Journal: Bioorganic & medicinal chemistry letters 20131201

Title: The selective sphingosine 1-phosphate receptor 1 agonist ponesimod protects against lymphocyte-mediated tissue inflammation.

Journal: The Journal of pharmacology and experimental therapeutics 20110501

Title: 2-imino-thiazolidin-4-one derivatives as potent, orally active S1P1 receptor agonists.

Journal: Journal of medicinal chemistry 20100527

Title: Bolli MH, et al. 2-imino-thiazolidin-4-one derivatives as potent, orally active S1P1 receptor agonists. J Med Chem. 2010 May 27;53(10):4198-211.

Title: Piali L, et al. The selective sphingosine 1-phosphate receptor 1 agonist ponesimod protects against lymphocyte-mediated tissue inflammation. J Pharmacol Exp Ther. 2011 May;337(2):547-56.

Title: Brossard P, et al. Pharmacokinetics and pharmacodynamics of ponesimod, a selective S1P1 receptor modulator, in the first-in-human study. Br J Clin Pharmacol. 2013 Dec;76(6):888-96.

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SDS
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Tags:854107-55-4 Molecular Formula|854107-55-4 MDL|854107-55-4 SMILES|854107-55-4 Ponesimod
Catalog No.: AA00G3OO
854107-55-4,MFCD18207776
854107-55-4 | Ponesimod
Pack Size： 1mg
Purity： 98%
in stock
$14.00 $10.00
Pack Size： 5mg
Purity： 98%
in stock
$33.00 $23.00
Pack Size： 10mg
Purity： 98%
in stock
$49.00 $34.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA00G3OO
Chemical Name: Ponesimod
CAS Number: 854107-55-4
Molecular Formula: C23H25ClN2O4S
Molecular Weight: 460.9736
MDL Number: MFCD18207776
SMILES: CCCN=C1S/C(=C\c2ccc(c(c2)Cl)OC[C@@H](CO)O)/C(=O)N1c1ccccc1C
Properties
Complexity: 674  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 1  
Defined Bond Stereocenter Count: 1  
Formal Charge: 0  
Heavy Atom Count: 31  
Hydrogen Bond Acceptor Count: 6  
Hydrogen Bond Donor Count: 2  
Isotope Atom Count: 0  
Rotatable Bond Count: 8  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 4.6  
Downstream Synthesis Route
854107-53-2    854107-54-3    854107-55-4 

[1]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2005/54215,2005,A1Locationinpatent:Page/Pagecolumn28;70

CASUnavailable 
  854107-55-4 

[1]Locationinpatent:experimentalpartBolli,MartinH.;Abele,Stefan;Binkert,Christoph;Bravo,Roberto;Buchmann,Stephan;Bur,Daniel;Gatfield,John;Hess,Patrick;Kohl,Christopher;Mangold,Céline;Mathys,Boris;Menyhart,Katalin;Müller,Claus;Nayler,Oliver;Scherz,Michael;Schmidt,Gunther;Sippel,Virginie;Steiner,Beat;Strasser,Daniel;Treiber,Alexander;Weller,Thomas[JournalofMedicinalChemistry,2010,vol.53,#10,p.4198-4211]

1029435-58-2    57090-45-6   
Ponesimod 

[1]Patent:WO2014/27330,2014,A1.Locationinpatent:Page/Pagecolumn17-19

854107-53-2    1563017-36-6    854107-55-4 

[1]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2014/27330,2014,A1Locationinpatent:Page/Pagecolumn22

2420-16-8    854107-55-4 

[1]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2014/27330,2014,A1

Literature fold

Title: Disease modifying therapies for relapsing multiple sclerosis.

Journal: BMJ (Clinical research ed.)20160822

Title: Modulators of the Sphingosine 1-phosphate receptor 1.

Journal: Bioorganic & medicinal chemistry letters20131201

Title: The selective sphingosine 1-phosphate receptor 1 agonist ponesimod protects against lymphocyte-mediated tissue inflammation.

Journal: The Journal of pharmacology and experimental therapeutics20110501

Title: 2-imino-thiazolidin-4-one derivatives as potent, orally active S1P1 receptor agonists.

Journal: Journal of medicinal chemistry20100527

Title: Bolli MH, et al. 2-imino-thiazolidin-4-one derivatives as potent, orally active S1P1 receptor agonists. J Med Chem. 2010 May 27;53(10):4198-211.

Title: Piali L, et al. The selective sphingosine 1-phosphate receptor 1 agonist ponesimod protects against lymphocyte-mediated tissue inflammation. J Pharmacol Exp Ther. 2011 May;337(2):547-56.

Title: Brossard P, et al. Pharmacokinetics and pharmacodynamics of ponesimod, a selective S1P1 receptor modulator, in the first-in-human study. Br J Clin Pharmacol. 2013 Dec;76(6):888-96.

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