K-Ras(G12C) inhibitor 6 - ≥98% , CAS No.2060530-16-5

CAS: 2060530-16-5 Cat. No.: K413739 Molecular Weight: 405.34

GRADE & PURITY ≥98%

Synonyms

JPV55C3PN4 | MDK30165; MDK-30165; MDK 30165 | N-[1-[2-(2,4-Dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercaptobutanamide | N-[1-[2-(2,4-Dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercapto-butanamide | HMS3653I14 | s7333 | SCHEMBL15337738 | N-(1-(2-(2,4-dichlo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

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

Targets

K-Ras(G12C) (Cell-free assay)

In vitro

K-Ras(G12C) inhibitor 6 belongs to a series of small molecules, which irreversibly bind to a common oncogenic mutant K-Ras(G12C) and blocks K-Ras(G12C) interactions. Some of them decrease viability and increase apoptosis of G12C-containing cancer cell lines.

Specifications

Synonyms

JPV55C3PN4 | MDK30165; MDK-30165; MDK 30165 | N-[1-[2-(2, 4-Dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercaptobutanamide | N-[1-[2-(2, 4-Dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercapto-butanamide | HMS3653I14 | s7333 | SCHEMBL15337738 | N-(1-(2-(2, 4-dichlo

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202306
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202306
• Canonical Smiles: C1CN(CCC1NC(=O)CCCS)C(=O)COC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide
• InChIKey: ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
• INCHI: 1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
• Isomeric SMILES: C1CN(CCC1NC(=O)CCCS)C(=O)COC2=C(C=C(C=C2)Cl)Cl
• Molecular Weight: 405.34
• Reaxy-Rn: 27230422
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27230422&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers N-acyl amines Aryl chlorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Alkylthiols Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - N-acyl-amine - Aryl halide - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Fatty amide - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Alkylthiol - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 81 mg/mL (199.83 mM); Ethanol: 30 mg/mL (74.01 mM); Water: Insoluble
• Molecular Weight: 405.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 404.073 Da
• Monoisotopic Mass: 404.073 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 448.000
• 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: 1