Brigatinib-analog
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MedKoo CAT#: 205765

CAS#: 1197958-12-5 (analog)

Description: Brigatinib-analog is an orally active, potent and selective anaplastic lymphoma kinase (ALK) and the epidermal growth factor receptor (EGFR) inhibitor. Brigatinib-analog is structurally related to Brigatinib (AP-26113). Brigatinib-analog binds to and inhibits ALK kinase and ALK fusion proteins as well as EGFR and mutant forms. This leads to the inhibition of ALK kinase and EGFR kinase, disrupts their signaling pathways and eventually inhibits tumor cell growth in susceptible tumor cells.


Chemical Structure

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Brigatinib-analog
CAS# 1197958-12-5 (analog)

Theoretical Analysis

MedKoo Cat#: 205765
Name: Brigatinib-analog
CAS#: 1197958-12-5 (analog)
Chemical Formula: C26H34ClN6O2P
Exact Mass: 528.21694
Molecular Weight: 529.01
Elemental Analysis: C, 59.03; H, 6.48; Cl, 6.70; N, 15.89; O, 6.05; P, 5.85

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1.0g USD 1250.0 Same day
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Related CAS #: 1197958-12-5 (analog)   1197953-54-0    

Synonym: AP26113-analog; AP-26113-analog; AP 26113-analog, Brigatinib-analog

IUPAC/Chemical Name: (2-((5-chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide

InChi Key: OVDSPTSBIQCAIN-UHFFFAOYSA-N

InChi Code: InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)

SMILES Code: CP(C)(C1=CC=CC=C1NC2=NC(NC3=CC=C(N4CCC(N(C)C)CC4)C=C3OC)=NC=C2Cl)=O

Appearance: white solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Biological target: ALK-IN-1 (Brigatinib analog) is an inhibitor of anaplastic lymphoma kinase(ALK), Patent US20140066406 A1.
In vitro activity: TBD
In vivo activity: TBD

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 60.33 114.04
DMF 30.0 56.71
Ethanol 65.5 123.82
PBS (pH 7.2) 0.3 0.57

Preparing Stock Solutions

The following data is based on the product molecular weight 529.01 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: TBD
In vitro protocol: TBD
In vivo protocol: TBD

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1: Rossi A, Maione P, Sacco PC, Sgambato A, Casaluce F, Ferrara ML, Palazzolo G, Ciardiello F, Gridelli C. ALK inhibitors and advanced non-small cell lung cancer (review). Int J Oncol. 2014 Aug;45(2):499-508. doi: 10.3892/ijo.2014.2475. Epub 2014 May 29. PubMed PMID: 24889366.

2: Iwama E, Okamoto I, Harada T, Takayama K, Nakanishi Y. Development of anaplastic lymphoma kinase (ALK) inhibitors and molecular diagnosis in ALK rearrangement-positive lung cancer. Onco Targets Ther. 2014 Mar 5;7:375-85. doi: 10.2147/OTT.S38868. eCollection 2014. Review. PubMed PMID: 24623980; PubMed Central PMCID: PMC3949762.

3: Perez CA, Velez M, Raez LE, Santos ES. Overcoming the resistance to crizotinib in patients with non-small cell lung cancer harboring EML4/ALK translocation. Lung Cancer. 2014 May;84(2):110-5. doi: 10.1016/j.lungcan.2014.02.001. Epub 2014 Feb 8. PubMed PMID: 24598368.

4: Solomon B, Wilner KD, Shaw AT. Current status of targeted therapy for anaplastic lymphoma kinase-rearranged non-small cell lung cancer. Clin Pharmacol Ther. 2014 Jan;95(1):15-23. doi: 10.1038/clpt.2013.200. Epub 2013 Oct 3. Review. PubMed PMID: 24091716.

5: Yu HA, Riely GJ. Second-generation epidermal growth factor receptor tyrosine kinase inhibitors in lung cancers. J Natl Compr Canc Netw. 2013 Feb 1;11(2):161-9. PubMed PMID: 23411383; PubMed Central PMCID: PMC3673302.

6: Ceccon M, Mologni L, Bisson W, Scapozza L, Gambacorti-Passerini C. Crizotinib-resistant NPM-ALK mutants confer differential sensitivity to unrelated Alk inhibitors. Mol Cancer Res. 2013 Feb;11(2):122-32. doi: 10.1158/1541-7786.MCR-12-0569. Epub 2012 Dec 13. PubMed PMID: 23239810.

7: Katayama R, Khan TM, Benes C, Lifshits E, Ebi H, Rivera VM, Shakespeare WC, Iafrate AJ, Engelman JA, Shaw AT. Therapeutic strategies to overcome crizotinib resistance in non-small cell lung cancers harboring the fusion oncogene EML4-ALK. Proc Natl Acad Sci U S A. 2011 May 3;108(18):7535-40. doi: 10.1073/pnas.1019559108. Epub 2011 Apr 18. PubMed PMID: 21502504; PubMed Central PMCID: PMC3088626.



Additional Information

Brigatinib-Analog was introduced to the research community due to wrong information published in the following well-known resources. the wrong information had been mislead many reagent vendors included MedKoo.

The following resources have published a wrong structure for Brigatinib (AP-26113)

1. Some papers
Such as Onco Targets Ther. 2014 Mar 5;7:375-85., http://www.ncbi.nlm.nih.gov/pubmed/24623980 )

2. wikipedia (https://en.wikipedia.org/wiki/Brigatinib, last visited on 12/9/2015).

3. Sci-Finder Scholar Database: Before December 2015, Sci-Finder Scholar Database also wrongly listed CAS#1197958-12-5 as Brigatinib (AP26113). Now Sci-Finder Scholar Database has corrected.

4. Pubchem: https://pubchem.ncbi.nlm.nih.gov/compound/ap26113