LY2409881 trihydrochloride - ≥97% , CAS No.946518-60-1

CAS: 946518-60-1 Cat. No.: L413816 Molecular Weight: 594.43 PubChem CID: 68856073

GRADE & PURITY ≥97%

Synonyms

2-(5-chloro-2-(3-(4-methylpiperazin-1-yl)propylamino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophene-4-carboxamide trihydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

LY2409881 is a potent and selectiveIKK2inhibitor withIC50of 30 nM, >10-fold selectivity over IKK1 and other common kinases.

Targets

IKK2 30 nM

In vitro

LY2409881 inhibits constitutively activated NF-ƘB, and causes concentration- and time-dependent growth inhibition and apoptosis in diffuse large B-cell lymphoma (DLBCL) cells. In the ovarian cancer cell line SKOV3, LY2409881 demonstrates moderate cytotoxicity. LY2409881 is synergistic with doxorubicin and cyclophosphamide in SUDHL2 cell in inhibiting the cell growth, but not in LY1 cell. In both SUDHL2 and LY1 cells, LY2409881 is synergistic with the histone deacetylase (HDAC) inhibitor romidepsin in inhibiting the cell growth.

In vivo

In SCID-beige xenograft mouse model, LY2409881 (50, 100, and 200 mg/kg, i.p.) significantly inhibits the tumor growth.

Cell Research(from reference)

Cell lines：OCI-LY10 cells 

Concentrations：25 μM 

Incubation Time：~72 h 

Specifications

Synonyms

2-(5-chloro-2-(3-(4-methylpiperazin-1-yl)propylamino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophene-4-carboxamide trihydrochloride

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

LY2409881 is a potent and selective IKK2 inhibitor with IC50 of 30 nM, >10-fold selectivity over IKK1 and other common kinases.

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.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771949
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771949
• Canonical Smiles: CN1CCN(CC1)CCCNC2=NC=C(C(=N2)C3=CC4=C(C=CC=C4S3)C(=O)NC5CC5)Cl.Cl.Cl.Cl
• IUPAC Name: 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
• InChIKey: IEXCRLAGBWKVPW-UHFFFAOYSA-N
• INCHI: 1S/C24H29ClN6OS.3ClH/c1-30-10-12-31(13-11-30)9-3-8-26-24-27-15-19(25)22(29-24)21-14-18-17(4-2-5-20(18)33-21)23(32)28-16-6-7-16;;;/h2,4-5,14-16H,3,6-13H2,1H3,(H,28,32)(H,26,27,29);3*1H
• Isomeric SMILES: CN1CCN(CC1)CCCNC2=NC=C(C(=N2)C3=CC4=C(C=CC=C4S3)C(=O)NC5CC5)Cl.Cl.Cl.Cl
• PubChem CID: 68856073
• Molecular Weight: 594.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: 2,3,5-trisubstituted thiophenes Aminopyrimidines and derivatives N-methylpiperazines Halopyrimidines Aryl chlorides Benzenoids Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Aminopyrimidine - Halopyrimidine - N-alkylpiperazine - N-methylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Pyrimidine - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organooxygen compound - Hydrochloride - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: Solubility (25°C) In vitro DMSO: 100 mg/mL warmed with 50ºC Water: bath (168.22 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 594.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 594.108 Da
• Monoisotopic Mass: 592.111 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 661.000
• 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: 4

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