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1241946-89-3,MFCD30724946
Catalog No.:AA000LKK

1241946-89-3 | Simeprevir sodium

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1mg
≥98%
in stock  
$63.00   $44.00
- +
5mg
≥98%
in stock  
$216.00   $151.00
- +
10mg
≥98%
in stock  
$398.00   $278.00
- +
25mg
≥98%
in stock  
$912.00   $638.00
- +
  • Technical Information
  • Properties
  • Literature
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  • Download SDS
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA000LKK
Chemical Name:
Simeprevir sodium
CAS Number:
1241946-89-3
Molecular Formula:
C38H47N5NaO7S2
Molecular Weight:
772.9289
MDL Number:
MFCD30724946
SMILES:
COc1ccc2c(c1C)nc(cc2O[C@@H]1C[C@@H]2[C@@H](C1)C(=O)N(C)CCCC/C=C\[C@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)c1scc(n1)C(C)C.[Na]
Properties
Computed Properties
 
Complexity:
1490  
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
1  
Heavy Atom Count:
53  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
8  
Undefined Atom Stereocenter Count:
1  

Literature

Title: Raboisson P, et al. Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett. 2008 Sep 1;18(17):4853-8.

Title: Lin TI, et al. In vitro activity and preclinical profile of TMC435350, a potent hepatitis C virus protease inhibitor.Antimicrob Agents Chemother. 2009 Apr;53(4):1377-85. Epub 2009 Jan 26.

Title: Rajagopalan R, et al. Preclinical Characterization and Human Microdose Pharmacokinetics of ITMN-8187, a Nonmacrocyclic Inhibitor of the Hepatitis C Virus NS3 Protease. Antimicrob Agents Chemother. 2016 Dec 27;61(1). pii: e01569-16.

Title: Lo HS, et al. Simeprevir Potently Suppresses SARS-CoV-2 Replication and Synergizes with Remdesivir. ACS Cent Sci. 2021 May 26;7(5):792-802.

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SDS
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