K-Ras G12C-IN-1 - ≥98% , CAS No.1629265-17-3

CAS: 1629265-17-3 Cat. No.: K648988 Molecular Weight: 448.34 PubChem CID: 90462972

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

K-Ras G12C-IN-1 is a novel and irreversible inhibitor of mutant K-ras G12C extracted from patent WO 2014152588 A1.IC50 value:Target: K-ras G12C inhibitor

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

K-Ras G12C-IN-1 is a novel and irreversible inhibitor of mutant K-ras G12C extracted from patent WO 2014152588 A1.\nIC50 value:\nTarget: K-ras G12C inhibitor

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)Cl)C2=CC=CC=C2Cl)NCC(=O)N3CCN(CC3)C(=O)C=C
• IUPAC Name: 1-[4-[2-[4-chloro-5-(2-chlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]prop-2-en-1-one
• InChIKey: ZJWLFLPGQCYBSE-UHFFFAOYSA-N
• INCHI: 1S/C22H23Cl2N3O3/c1-3-21(28)26-8-10-27(11-9-26)22(29)14-25-19-12-16(18(24)13-20(19)30-2)15-6-4-5-7-17(15)23/h3-7,12-13,25H,1,8-11,14H2,2H3
• Isomeric SMILES: COC1=C(C=C(C(=C1)Cl)C2=CC=CC=C2Cl)NCC(=O)N3CCN(CC3)C(=O)C=C
• PubChem CID: 90462972
• Molecular Weight: 448.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Alpha amino acid amides Aminophenyl ethers Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Phenylalkylamines Alkyl aryl ethers Chlorobenzenes Secondary alkylarylamines Piperazines Aryl chlorides Acrylic acids and derivatives Tertiary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polychlorinated biphenyl - Alpha-amino acid amide - Alpha-amino acid or derivatives - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Chlorobenzene - Halobenzene - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Acrylic acid or derivatives - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Secondary amine - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organochloride - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• 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 : ≥ 40 mg/mL (89.22 mM)
• Molecular Weight: 448.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 447.112 Da
• Monoisotopic Mass: 447.112 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 612.000
• 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