ITMN 4077 - ≥99% , CAS No.790305-05-4

CAS: 790305-05-4 Cat. No.: I648250 Fórmula: C₂₆H₄₀N₄O₈S Peso molecular: 568.68 PubChem CID: 58798563

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

ITMN 4077 is a macrocyclic inhibitor against Hepatitis C Virus ( HCV ) NS3 protease ( EC 50 : 2131 nM)

Form:Solid

IC50& Target:HCV NS3 protease

Specifications

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

ITMN 4077 is a macrocyclic inhibitor against Hepatitis C Virus ( HCV ) NS3 protease ( EC 50 : 2131 nM).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)O)C(=O)NS(=O)(=O)C4CC4
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• InChIKey: MXGKXZHTCMUVEE-JXUUZEIMSA-N
• INCHI: 1S/C26H40N4O8S/c1-25(2,3)38-24(35)27-19-10-8-6-4-5-7-9-16-14-26(16,23(34)29-39(36,37)18-11-12-18)28-21(32)20-13-17(31)15-30(20)22(19)33/h7,9,16-20,31H,4-6,8,10-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34)/b9-7-/t16-,17-,19+,20+,26-/m1/s1
• SMILES isoméricas: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)O)C(=O)NS(=O)(=O)C4CC4
• PubChem CID: 58798563
• Peso molecular: 568.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Cyclic peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Cyclic peptides
• Alternative Parents: Macrolactams Alpha amino acid amides Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Aminosulfonyl compounds Carbamate esters Organosulfonic acids and derivatives Pyrrolidines Lactams Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cyclic alpha peptide - Macrolactam - Alpha-amino acid amide - Alpha-amino acid or derivatives - Cyclopropanecarboxylic acid or derivatives - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Carbamic acid ester - Aminosulfonyl compound - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : ≥ 100 mg/mL (175.85 mM)
• Peso molecular: 568.700 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 568.257 Da
• Monoisotopic Mass: 568.257 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 790305-05-4, the molecular formula is C26H40N4O8S, and the molecular weight is 568.68 g/mol. InChIKey MXGKXZHTCMUVEE-JXUUZEIMSA-N.

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.