6H05 (TFA) - ≥97% , CAS No.2061344-88-3

CAS: 2061344-88-3 Cat. No.: H413737 Formule: C₂₀H₃₀ClN₃O₂S₃.CF₃COOH Poids moléculaire: 590.14 PubChem CID: 86208069

GRADE & PURITY ≥97%

Synonyms

1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide | 2,2,2-trifluoroacetic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

6H05 6H05 is a selective, and allosteric inhibitor of oncogenic K-Ras(G12C) .

Targets

K-Ras(G12C)

In vitro

6H05 gives the greatest degree of modification, which allosterically modifies the oncogenic G12C mutant of highly homologous protein H-Ras without affecting wild-type K-Ras. . Furthermore, 6H05 can be used as an intermediate for the synthesis of other oncogenic K-Ras(G12C) inhibitors.

Specifications

Synonymes

1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide | 2,2,2-trifluoroacetic acid

Spécifications et pureté

≥97%

Mécanismes biochimiques et physiologiques

6H05 is a selective, and allosteric inhibitor of oncogenic K-Ras(G12C).

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Propriétés du produit

• ALogP: 1.174
• Nombre de HBD: 1
• Liaison rotative: 12

Noms et identifiants

• Pubchem Sid: 488202408
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202408
• Sourires canoniques: CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl.C(=O)(C(F)(F)F)O
• IUPAC Name: 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• InChIKey: YNMYIJSFFJXIRV-UHFFFAOYSA-N
• INCHI: 1S/C20H30ClN3O2S3.C2HF3O2/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18;3-2(4,5)1(6)7/h3-6,16H,7-15H2,1-2H3,(H,22,26);(H,6,7)
• Isomères SMILES: CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl.C(=O)(C(F)(F)F)O
• PubChem CID: 86208069
• Poids moléculaire: 590.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Piperidinecarboxamides Thiophenol ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Alpha-halocarboxylic acids Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Dialkyldisulfides Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Alkyl fluorides Organic oxides Carbonyl compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: N-acyl-piperidine - Piperidinecarboxamide - Aryl thioether - Thiophenol ether - Halobenzene - Chlorobenzene - Alkylarylthioether - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Tertiary carboxylic acid amide - Tertiary amine - Secondary carboxylic acid amide - Dialkyldisulfide - Carboxamide group - Amino acid or derivatives - Organic disulfide - Tertiary aliphatic amine - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (169.45 mM); Water: 100 mg/mL (169.45 mM); Ethanol: 100 mg/mL (169.45 mM)
• Sensibilité: Moisture sensitive
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 169.4513166
• Eau (mg/mL) Solubilité maximale: 100
• Eau (mM) Solubilité maximale: 169.4513166
• Poids moléculaire: 590.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 589.112 Da
• Monoisotopic Mass: 589.112 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 581.000
• 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