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

CAS: 1469337-95-8 Cat. No.: K421709 Peso molecular: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ACTIVATOR

Propiedades del producto

• ALogP: 1.819
• hba_count: 2
• Recuento HBD: 2
• Enlace rotable: 4

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C=CC(=O)N1CCN(CC1)C(=O)CNC2=CC(=C(C=C2O)Cl)I
• Peso molecular: 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
    • Clase 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
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 27
• DMSO (mM) Solubilidad máxima: 60.04403229
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 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