Simotinib

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

MedKoo CAT#: 205937

CAS#: 944258-89-3

Description: Simotinib, also known as SIM6802, is a novel oral epidermal growth factor receptor tyrosine kinase inhibitor with potential anticancer activity. Simotinib has demonstrated equal or superior antineoplastic activities to erlotinib in preclinical studies.

Chemical Structure

Simotinib

CAS# 944258-89-3

Instruction

Theoretical Analysis

MedKoo Cat#: 205937
Name: Simotinib
CAS#: 944258-89-3
Chemical Formula: C25H26ClFN4O4
Exact Mass: 500.16
Molecular Weight: 500.950
Elemental Analysis: C, 59.94; H, 5.23; Cl, 7.08; F, 3.79; N, 11.18; O, 12.78

Price and Availability

Size	Price	Availability	Quantity
10mg	USD -2
25mg	USD -2
50mg	USD -2
100mg	USD -2
200mg	USD -2
500mg	USD -2
1g	USD -1
2g	USD -1
5g	USD -1
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Synonym: SIM6802; SIM 6802; SIM6802; Simotinib

IUPAC/Chemical Name: N-(3-chloro-4-fluorophenyl)-6-(2-(5,8-dioxa-11-azadispiro(2.0.4.3)undec-11-yl)ethoxy)-7-methoxy-4-quinazolinamine

InChi Key: OXWUWXCJDBRCCG-UHFFFAOYSA-N

InChi Code: InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)

SMILES Code: COC1=C(OCCN2CC3(C4(OCCO4)C2)CC3)C=C(C(NC5=CC=C(F)C(Cl)=C5)=NC=N6)C6=C1

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: 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

More Info:

Instruction:

View handling instruction

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 500.95 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.

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:
In vitro protocol:
In vivo protocol:

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1: Zhu Q, Liu Z, Li P, Cheng Z. Drug interaction studies reveal that simotinib upregulates intestinal absorption by increasing the paracellular permeability of intestinal epithelial cells. Drug Metab Pharmacokinet. 2014;29(4):317-24. Epub 2014 Feb 11. PubMed PMID: 24522198.

2: He L, Li S, Xie F, Cheng Z, Ran L, Liu X, Yu P. LC-ESI-MS/MS determination of simotinib, a novel epidermal growth factor receptor tyrosine kinase inhibitor: application to a pharmacokinetic study. J Chromatogr B Analyt Technol Biomed Life Sci. 2014 Feb 1;947-948:168-72. doi: 10.1016/j.jchromb.2013.12.021. Epub 2013 Dec 27. PubMed PMID: 24440798.

3: Li N, Han X, Du P, Song Y, Hu X, Yang S, Shi Y. Development and validation of a UPLC-MS/MS assay for the quantification of simotinib in human plasma. Anal Bioanal Chem. 2014 Feb;406(6):1799-805. doi: 10.1007/s00216-013-7570-1. Epub 2014 Jan 10. PubMed PMID: 24408299.

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