K-Ras G12C-IN-2 , CAS No.1629267-75-9

CAS: 1629267-75-9 Cat. No.: K648556 Molecular Weight: 418.92 PubChem CID: 86279948

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

K-Ras G12C-IN-2 is an irreversible covalent K-Ras G12C inhibitor.

In Vitro

K-Ras G12C-IN-2 is a covalent kras g12c inhibitor extracted from patent WO2014152588A1, compound V-35. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:KRas G12C

Specifications

Biochemical and Physiological Mechanisms

K-Ras G12C-IN-2 is an irreversible covalent 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

Names and Identifiers

• Canonical Smiles: C=CC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNC3=C(C=C(C(=C3)C4CC4)Cl)O
• IUPAC Name: 1-[3-[4-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
• InChIKey: LTHUJAPYGTUVMD-UHFFFAOYSA-N
• INCHI: 1S/C21H27ClN4O3/c1-2-20(28)26-12-15(13-26)24-5-7-25(8-6-24)21(29)11-23-18-9-16(14-3-4-14)17(22)10-19(18)27/h2,9-10,14-15,23,27H,1,3-8,11-13H2
• Isomeric SMILES: C=CC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNC3=C(C=C(C(=C3)C4CC4)Cl)O
• PubChem CID: 86279948
• Molecular Weight: 418.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: o-Aminophenols Phenylalkylamines Aniline and substituted anilines M-chlorophenols Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids N-alkylpiperazines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Acrylic acids and derivatives Trialkylamines Azetidines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - O-aminophenol - Aminophenol - 3-halophenol - 3-chlorophenol - Aniline or substituted anilines - Phenylalkylamine - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Secondary aliphatic/aromatic amine - N-alkylpiperazine - Aryl halide - Aryl chloride - Piperazine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Tertiary carboxylic acid amide - Acrylic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azetidine - Carboxamide group - Secondary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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 : ≥ 22 mg/mL (52.52 mM)
• Molecular Weight: 418.900 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 418.177 Da
• Monoisotopic Mass: 418.177 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 629.000
• 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