VCH-916 - Moligand™,≥98% , CAS No.1200133-34-1

CAS: 1200133-34-1 Cat. No.: V128073 Molecular Weight: 497.73 PubChem CID: 46930992

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-13465 | VCH916 | VCH-916 | F84913 | potassium,5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate | potassium;5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

VCH-916 is a thiophene derivative and non-nucleoside inhibitor of HCV NS5B polymerase with sub-micromolar IC50 values versus genotype 1a and 1b replicons. VCH-916 binds to Thumb Site II. VCH-916 can be used for the research of hepatitis c virus (hcv) infection.

Specifications

Synonyms

HY-13465 | VCH916 | VCH-916 | F84913 | potassium, 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate | potassium;5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CCC(CC1)C(=O)N(C2CCC(CC2)OC)C3=C(SC(=C3)C4=CCCCC4)C(=O)[O-].[K+]
• IUPAC Name: potassium;5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• InChIKey: RYXIBQLRUHDYEE-UHFFFAOYSA-M
• INCHI: 1S/C26H37NO4S.K/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18;/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30);/q;+1/p-1
• Isomeric SMILES: CC1CCC(CC1)C(=O)N(C2CCC(CC2)OC)C3=C(SC(=C3)C4=CCCCC4)C(=O)[O-].[K+]
• PubChem CID: 46930992
• Molecular Weight: 497.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: 2,3,5-trisubstituted thiophenes Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Carboxylic acid salts Amino acids Dialkyl ethers Carboxylic acids Organic zwitterions Organic potassium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - 2,3,5-trisubstituted thiophene - Tertiary carboxylic acid amide - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Tertiary amine - Amino acid - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Amine - Organic potassium salt - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
• 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

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Moisture sensitive
• Molecular Weight: 497.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 497.2 Da
• Monoisotopic Mass: 497.2 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3