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 Peso molecular: 771.9 PubChem CID: 46866715

Synonyms

Simeprevir sodium | SIMEPREVIR SODIUM [WHO-DD] | SIMEPREVIR SODIUM [ORANGE BOOK] | Olysio | AKOS040744818 | CHEMBL3137358 | Monosodium (cyclopropylsulfonyl)((2R,3aR,10Z,11aS,12aR,14aR)-2-((7-methoxy-8-methyl-2-(4-(1-methylethyl)-1,3-thiazol-2-yl)quinolin-

Storage

Room temperature

Specifications

Sinónimos

Simeprevir sodium | SIMEPREVIR SODIUM [WHO-DD] | SIMEPREVIR SODIUM [ORANGE BOOK] | Olysio | AKOS040744818 | CHEMBL3137358 | Monosodium (cyclopropylsulfonyl)((2R, 3aR, 10Z, 11aS, 12aR, 14aR)-2-((7-methoxy-8-methyl-2-(4-(1-methylethyl)-1, 3-thiazol-2-yl)quinolin-

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