Glecaprevir - Moligand™, ≥98% , Hepatitis C virus serine protease, NS3/NS4A inhibitor, CAS No.1365970-03-1, Hepatitis C virus serine protease, NS3/NS4A inhibitor

CAS: 1365970-03-1 Cat. No.: G413317 分子式: C₃₈H₄₆F₄N₆O₉S 分子量: 838.87

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM50573891 | A-1282576 | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]car

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Information

Glecaprevir Glecaprevir is a hepatitis C virus (HCV) nonstructural (NS) protein 3/4A protease inhibitor that targets the the viral RNA replication. It displays IC50 values ranging from 3.5 to 11.3 nM for clinical isolates of HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a, and 6a.

Specifications

同義語

BDBM50573891 | A-1282576 | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]car

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Glecaprevir is a hepatitis C virus (HCV) nonstructural (NS) protein 3/4A protease inhibitor that targets the the viral RNA replication. It displays IC50 values ranging from 3.5 to 11.3 nM for clinical isolates of HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a,

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Hepatitis C virus serine protease, NS3/NS4A inhibitor

純度

≥98%

製品の性質

• ALogP: 3.746
• hba_count: 11
• HBD数: 3
• 回転可能な結合: 7

名前と識別子

• パブケム・シド: 528772217
• カノニカル・スマイル: CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
• IUPAC Name: (1R,14E,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
• InChIKey: MLSQGNCUYAMAHD-ITNVBOSISA-N
• INCHI: 1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1
• 異性体SMILES: CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F)F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
• 分子量: 838.87
• Reaxy-Rn: 40672945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40672945&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Cyclic peptides
• Alternative Parents: Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides Quinoxalines Pyrrolidinecarboxamides Alkyl aryl ethers Pyrazines Benzenoids Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Aminosulfonyl compounds Carbamate esters Organosulfonic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Diazanaphthalene - Alpha-amino acid or derivatives - Quinoxaline - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Pyrazine - Benzenoid - Heteroaromatic compound - Aminosulfonyl compound - Pyrrolidine - Carbamic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Organoheterocyclic compound - Azacycle - Dialkyl ether - Ether - Oxacycle - Organosulfur compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Alkyl halide - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（非人間）

Hepatitis C virus (23859 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (119.2 mM); Ethanol: 100 mg/mL (119.2 mM); Water: Insoluble
• 感度: Hygroscopic
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 119.207982166486
• 水（mg / mL） 最大溶解度: -1
• 分子量: 838.900 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 838.298 Da
• Monoisotopic Mass: 838.298 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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