K-Ras(G12C) inhibitor 12 - Moligand™, 10mM in DMSO , CAS No.1469337-95-8

CAS: 1469337-95-8 Cat. No.: K421709 Molecular Weight: 449.67

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

1-[4-[2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl]-1-piperazinyl]-2-propen-1-one

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

K-Ras(G12C) inhibitor 12 K-Ras(G12C) inhibitor 12 is an allosteric inhibitor of oncogenic K-Ras(G12C) .

Targets

K-Ras(G12C)

In vitro

K-Ras(G12C) inhibitor 12 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

1-[4-[2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl]-1-piperazinyl]-2-propen-1-one

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

K-Ras(G12C) inhibitor 12 is an allosteric inhibitor of oncogenic K-Ras(G12C).

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

ACTIVATOR

Product Properties

• ALogP: 1.819
• hba_count: 2
• HBD Count: 2
• Rotatable Bond: 4

Names and Identifiers

• Canonical Smiles: C=CC(=O)N1CCN(CC1)C(=O)CNC2=CC(=C(C=C2O)Cl)I
• IUPAC Name: 1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
• InChIKey: JFIFBWVNHLXJFY-UHFFFAOYSA-N
• INCHI: 1S/C15H17ClIN3O3/c1-2-14(22)19-3-5-20(6-4-19)15(23)9-18-12-8-11(17)10(16)7-13(12)21/h2,7-8,18,21H,1,3-6,9H2
• Isomeric SMILES: C=CC(=O)N1CCN(CC1)C(=O)CNC2=CC(=C(C=C2O)Cl)I
• Molecular Weight: 449.67
• Reaxy-Rn: 24068987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24068987&ln=

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 P-iodophenols M-chlorophenols Aniline and substituted anilines Secondary alkylarylamines Iodobenzenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Piperazines Aryl iodides Aryl chlorides Tertiary carboxylic acid amides Acrylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organoiodides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - O-aminophenol - Phenylalkylamine - Aniline or substituted anilines - 4-iodophenol - 3-chlorophenol - 3-halophenol - 4-halophenol - Aminophenol - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Phenol - Iodobenzene - Halobenzene - Chlorobenzene - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Aryl chloride - Acrylic acid or derivatives - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Carbonyl group - Amine - 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

Associated Targets(Human)

KRAS Tclin GTPase KRas (1 Activities)

Discover Target: KRAS

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KRAS Tclin GTPase KRas (1864 Activities)

Discover Target: KRAS

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

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

• DMSO(mg / mL) Max Solubility: 27
• DMSO(mM) Max Solubility: 60.04403229
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 449.670 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 449 Da
• Monoisotopic Mass: 449 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 457.000
• 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