Samatasvir - Moligand™, ≥99% , Nonstructural protein 5A inhibitor, CAS No.1312547-19-5, Nonstructural protein 5A inhibitor

CAS: 1312547-19-5 Cat. No.: S648015 Formula: C₄₇H₄₈N₈O₆S₂ Peso molecolare: 885.06 PubChem CID: 58310140

GRADE & PURITY Moligand™, ≥99%

Synonyms

Samatasvir | HY-16784 | SAMATASVIR [INN] | Carbamic acid, N-((1R)-2-((2S)-2-(5-(4-(6-(2-((2S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-1H-benzimidazol-6-yl)thieno(3,2-b)thien-3-yl)phenyl)-1H-imidazol-2-yl)-1-pyrrolidinyl)-2-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Samatasvir (IDX71) is a potent, orally active NS5A inhibitor of HCV replication. Samatasvir is effective and selective against infectious HCV and replicons, with EC 50 s falling within a tight range of 2 to 24 pM in genotype 1 through 5 replicons.

In Vitro

Samatasvir (IDX719) retains full activity in the presence of HIV and hepatitis B virus (HBV) antivirals and is not cross-resistant with HCV protease, nucleotide, and nonnucleoside polymerase inhibitor classes. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Sinonimi

Samatasvir | HY-16784 | SAMATASVIR [INN] | Carbamic acid, N-((1R)-2-((2S)-2-(5-(4-(6-(2-((2S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-1H-benzimidazol-6-yl)thieno(3,2-b)thien-3-yl)phenyl)-1H-imidazol-2-yl)-1-pyrrolidinyl)-2-

Specifiche e purezza

Moligand™, ≥99%

Meccanismi biochimici e fisiologici

Samatasvir (IDX71) is a potent, orally active NS5A inhibitor of HCV replication. Samatasvir is effective and selective against infectious HCV and replicons, with EC 50 s falling within a tight range of 2 to 24 pM in genotype 1 through 5 replicons.

Condizioni di conservazione di stoccaggio

Protected from light,Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Nonstructural protein 5A inhibitor

Purezza

≥99%

Proprietà del prodotto

• ALogP: 7.6

Nomi e identificatori

• Pubchem Sid: 528767252
• Sorrisi canonici: CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CSC5=C4SC=C5C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)NC(=O)OC
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• InChIKey: ATOLIHZIXHZSBA-BTSKBWHGSA-N
• INCHI: 1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36
• Isomeri SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CSC5=C4SC=C5C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)NC(=O)OC
• PubChem CID: 58310140
• Peso molecolare: 885.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Alpha amino acid amides Phenylimidazoles Phenylacetamides Benzimidazoles Thienothiophenes N-acylpyrrolidines Thiophenes Tertiary carboxylic acid amides Methylcarbamates Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - 5-phenylimidazole - 4-phenylimidazole - Phenylacetamide - Benzimidazole - N-acylpyrrolidine - Thienothiophene - Monocyclic benzene moiety - Benzenoid - Methylcarbamate - Azole - Imidazole - Heteroaromatic compound - Pyrrolidine - Tertiary carboxylic acid amide - Thiophene - Carbamic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : 50 mg/mL (56.49 mM; Need ultrasonic)
• Sensibilità: Light sensitive
• Peso molecolare: 885.100 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 884.314 Da
• Monoisotopic Mass: 884.314 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1