Simeprevir sodium , Hepatitis C virus serine protease, NS3/NS4A inhibitor, CAS No.1241946-89-3, Hepatitis C virus serine protease, NS3/NS4A inhibitor

CAS: 1241946-89-3 Cat. No.: S671201 Fórmula: C₃₈H₄₆N₅NaO₇S₂ Peso molecular: 771.9 PubChem CID: 46866715

Synonyms

Simeprevir sodium|SIMEPREVIR SODIUM [WHO-DD]|SIMEPREVIR SODIUM [ORANGE BOOK]|Olysio|Monosodium (cyclopropylsulfonyl)((2R,3aR,10Z,11aS,12aR,14aR)-2-((7-methoxy-8-methyl-2-(4-(1-methylethyl)-1,3-thiazol-2-yl)quinolin-4-yl)oxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta(c)cyclopropa(g)(1,6)diazacyclotetradecine-12a-carbonyl)azanide|TMC-435 SODIUM SALT

Storage

Room temperature

Especificaciones

Sinónimos

Simeprevir sodium | SIMEPREVIR SODIUM [WHO-DD] | SIMEPREVIR SODIUM [ORANGE BOOK] | Olysio | Monosodium (cyclopropylsulfonyl)((2R,3aR,10Z,11aS,12aR,14aR)-2-((7-methoxy-8-methyl-2-(4-(1-methylethyl)-1,3-thiazol-2-yl)quinolin-4-yl)oxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta(c)cyclopropa(g)(1,6)d Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Mecanismo de acción

Hepatitis C virus serine protease, NS3/NS4A inhibitor

Nombres e identificadores

Sonrisas canónicas

CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+]

IUPAC Name

sodium;cyclopropylsulfonyl-[(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl]azanide

InChIKey

LLXQGDWGCCKOQP-MVZLLIIPSA-M

INCHI

1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5

Isómeros SMILES

CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+]

CAS alternativo

1241946-89-3

PubChem CID

46866715

Peso molecular

771.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Alpha amino acid amides Quinolines and derivatives Anisoles 2,4-disubstituted thiazoles Alkyl aryl ethers Pyridines and derivatives Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Tertiary amines Secondary carboxylic acid amides Lactams Carbene-type 1,3-dipolar compounds Azacyclic compounds Carbonyl compounds Organic sodium salts Organic oxides Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macrolactam - Alpha-amino acid amide - Alpha-amino acid or derivatives - Quinoline - Anisole - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Benzenoid - Cyclopropanecarboxylic acid or derivatives - Pyridine - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Thiazole - Tertiary carboxylic acid amide - Organosulfonic acid or derivatives - Sulfonyl - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Carbene-type 1,3-dipolar compound - Organic 1,3-dipolar compound - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Amine - Organic sodium salt - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Organic salt - Hydrocarbon derivative - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1241946-89-3, the molecular formula is C38H46N5NaO7S2, and the molecular weight is 771.9 g/mol. InChIKey LLXQGDWGCCKOQP-MVZLLIIPSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.