IBR2 - Moligand™,≥98% , CAS No.313526-24-8

CAS: 313526-24-8 Cat. No.: I646314 Peso molecular: 400.5 PubChem CID: 4664423

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-(Benzylsulfonyl)-1-(1H-indol-3-yl)-1,2-dihydroisoquinoline

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

IBR2 is a potent and specific RAD51 inhibitor and inhibits RAD51 -mediated DNA double-strand break repair. IBR2 disrupts RAD51 multimerization, accelerates proteasome-mediated RAD51 protein degradation, inhibits cancer cell growth and induces apoptosis

In Vitro

IBR2 shows interesting RAD51 inhibition activities. RAD51 is rapidly degraded in IBR2-treated cancer cells, and the homologous recombination repair is impaired, subsequently leading to cell death. The IC 50 values of the original IBR2 are in the range of 12-20 μM for most tested cancer cell lines. IBR2 can inhibit the growth of triple-negative human breast cancer cell line MBA-MD-468 with an IC 50 of 14.8 μM. 

Form:Solid

IC50& Target:RAD51

Specifications

Sinónimos

2-(Benzylsulfonyl)-1-(1H-indol-3-yl)-1, 2-dihydroisoquinoline

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

IBR2 is a potent and specific RAD51 inhibitor and inhibits RAD51 -mediated DNA double-strand break repair. IBR2 disrupts RAD51 multimerization, accelerates proteasome-mediated RAD51 protein degradation, inhibits cancer cell growth and induces apoptosis [1

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CS(=O)(=O)N2C=CC3=CC=CC=C3C2C4=CNC5=CC=CC=C54
• IUPAC Name: 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
• InChIKey: YCOHEPDJLXZVBZ-UHFFFAOYSA-N
• INCHI: 1S/C24H20N2O2S/c27-29(28,17-18-8-2-1-3-9-18)26-15-14-19-10-4-5-11-20(19)24(26)22-16-25-23-13-7-6-12-21(22)23/h1-16,24-25H,17H2
• Isómeros SMILES: C1=CC=C(C=C1)CS(=O)(=O)N2C=CC3=CC=CC=C3C2C4=CNC5=CC=CC=C54
• PubChem CID: 4664423
• Peso molecular: 400.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Sulfonyls Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Monocyclic benzene moiety - Substituted pyrrole - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Azacycle - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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)

MDA-MB-468 (9477 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 100 mg/mL (249.69 mM)
• Peso molecular: 400.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 400.125 Da
• Monoisotopic Mass: 400.125 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 694.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1