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MedKoo Cat#: 413217 | Name: Rociletinib HBr
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

Rociletinib HBr is the salt form of Rociletinib, also known as AVL-301 and CO-1686, an orally available small molecule, irreversible inhibitor of epidermal growth factor receptor (EGFR) with potential antineoplastic activity. Rociletinib binds to and inhibits mutant forms of EGFR, including T790M, thereby leading to cell death of resistant tumor cells. Rociletinib inhibits T790M, a secondary acquired resistance mutation, as well as other mutant EGFRs and may have therapeutic benefits in tumors with T790M-mediated resistance to other EGFR tyrosine kinase inhibitors.

Chemical Structure

Rociletinib HBr
Rociletinib HBr
CAS#1446700-26-0 (HBr)

Theoretical Analysis

MedKoo Cat#: 413217

Name: Rociletinib HBr

CAS#: 1446700-26-0 (HBr)

Chemical Formula: C27H29BrF3N7O3

Exact Mass: 0.0000

Molecular Weight: 636.47

Elemental Analysis: C, 50.95; H, 4.59; Br, 12.55; F, 8.95; N, 15.41; O, 7.54

Price and Availability

Size Price Availability Quantity
10mg USD 285.00 2 Weeks
50mg USD 550.00 2 Weeks
100mg USD 850.00 2 Weeks
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Related CAS #
1374640-70-6 (free base) 1446700-26-0 (HBr)
Synonym
Rociletinib HBr; CO-1686 Hydrobromide; CNX-419 hydrobromide
IUPAC/Chemical Name
2-Propenamide, N-(3-((2-((4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)amino)phenyl)-, hydrobromide (1:1)
InChi Key
IPKRDUJIGYXXNT-UHFFFAOYSA-N
InChi Code
InChI=1S/C27H28F3N7O3.BrH/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38;/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35);1H
SMILES Code
C=CC(NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(C)=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1)=O.[H]Br
Appearance
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
To be determined
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
More Info
Product Data
Product Data
Instruction
View handling instruction
Biological target:
Rociletinib HBr specifically targets the mutant forms of EGFR including T790M. The Ki values for EGFRL858R/T790M and EGFR wild type are 21.5 nM and 303.3 nM, respectively.
In vitro activity:
In on-small cell lung cancer cells with acquired resistance to rociletinib in vitro, there was no evidence of additional mutations or amplification of the EGFR gene, but resistant cells exhibited signs of epithelial-mesenchymal transition and demonstrated increased sensitivity to AKT inhibitors. Reference: Cancer Discov. 2013 Dec;3(12):1404-15. https://pubmed.ncbi.nlm.nih.gov/24065731/
In vivo activity:
Oral administration of rociletinib as single agent induces tumor regression in EGFR-mutated non-small cell lung cancer tumor xenograft and transgenic models. Rociletinib potentially offers potent inhibition of mutant EGFR while avoiding the on-target toxicity observed with inhibiting the wild type EGFR. Reference: Cancer Discov. 2013 Dec;3(12):1404-15. https://pubmed.ncbi.nlm.nih.gov/24065731/

Preparing Stock Solutions

The following data is based on the product molecular weight 636.47 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:
1. Walter AO, Sjin RT, Haringsma HJ, Ohashi K, Sun J, Lee K, Dubrovskiy A, Labenski M, Zhu Z, Wang Z, Sheets M, St Martin T, Karp R, van Kalken D, Chaturvedi P, Niu D, Nacht M, Petter RC, Westlin W, Lin K, Jaw-Tsai S, Raponi M, Van Dyke T, Etter J, Weaver Z, Pao W, Singh J, Simmons AD, Harding TC, Allen A. Discovery of a mutant-selective covalent inhibitor of EGFR that overcomes T790M-mediated resistance in NSCLC. Cancer Discov. 2013 Dec;3(12):1404-15. doi: 10.1158/2159-8290.CD-13-0314. Epub 2013 Sep 24. PMID: 24065731; PMCID: PMC4048995. 2. Sequist LV, Soria JC, Goldman JW, Wakelee HA, Gadgeel SM, Varga A, Papadimitrakopoulou V, Solomon BJ, Oxnard GR, Dziadziuszko R, Aisner DL, Doebele RC, Galasso C, Garon EB, Heist RS, Logan J, Neal JW, Mendenhall MA, Nichols S, Piotrowska Z, Wozniak AJ, Raponi M, Karlovich CA, Jaw-Tsai S, Isaacson J, Despain D, Matheny SL, Rolfe L, Allen AR, Camidge DR. Rociletinib in EGFR-mutated non-small-cell lung cancer. N Engl J Med. 2015 Apr 30;372(18):1700-9. doi: 10.1056/NEJMoa1413654. PMID: 25923550.
In vitro protocol:
1. Walter AO, Sjin RT, Haringsma HJ, Ohashi K, Sun J, Lee K, Dubrovskiy A, Labenski M, Zhu Z, Wang Z, Sheets M, St Martin T, Karp R, van Kalken D, Chaturvedi P, Niu D, Nacht M, Petter RC, Westlin W, Lin K, Jaw-Tsai S, Raponi M, Van Dyke T, Etter J, Weaver Z, Pao W, Singh J, Simmons AD, Harding TC, Allen A. Discovery of a mutant-selective covalent inhibitor of EGFR that overcomes T790M-mediated resistance in NSCLC. Cancer Discov. 2013 Dec;3(12):1404-15. doi: 10.1158/2159-8290.CD-13-0314. Epub 2013 Sep 24. PMID: 24065731; PMCID: PMC4048995.
In vivo protocol:
1. Sequist LV, Soria JC, Goldman JW, Wakelee HA, Gadgeel SM, Varga A, Papadimitrakopoulou V, Solomon BJ, Oxnard GR, Dziadziuszko R, Aisner DL, Doebele RC, Galasso C, Garon EB, Heist RS, Logan J, Neal JW, Mendenhall MA, Nichols S, Piotrowska Z, Wozniak AJ, Raponi M, Karlovich CA, Jaw-Tsai S, Isaacson J, Despain D, Matheny SL, Rolfe L, Allen AR, Camidge DR. Rociletinib in EGFR-mutated non-small-cell lung cancer. N Engl J Med. 2015 Apr 30;372(18):1700-9. doi: 10.1056/NEJMoa1413654. PMID: 25923550. 2. Walter AO, Sjin RT, Haringsma HJ, Ohashi K, Sun J, Lee K, Dubrovskiy A, Labenski M, Zhu Z, Wang Z, Sheets M, St Martin T, Karp R, van Kalken D, Chaturvedi P, Niu D, Nacht M, Petter RC, Westlin W, Lin K, Jaw-Tsai S, Raponi M, Van Dyke T, Etter J, Weaver Z, Pao W, Singh J, Simmons AD, Harding TC, Allen A. Discovery of a mutant-selective covalent inhibitor of EGFR that overcomes T790M-mediated resistance in NSCLC. Cancer Discov. 2013 Dec;3(12):1404-15. doi: 10.1158/2159-8290.CD-13-0314. Epub 2013 Sep 24. PMID: 24065731; PMCID: PMC4048995.
1: Liu SV, Subramaniam D, Cyriac GC, Abdul-Khalek FJ, Giaccone G. Emerging protein kinase inhibitors for non-small cell lung cancer. Expert Opin Emerg Drugs. 2014 Mar;19(1):51-65. doi: 10.1517/14728214.2014.873403. Epub 2013 Dec 20. PubMed PMID: 24354593.