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

img
Simotinib
CAS# 944258-89-3

Theoretical Analysis

MedKoo Cat#: 205937
Name: Simotinib
CAS#: 944258-89-3
Chemical Formula: C25H26ClFN4O4
Exact Mass: 500.16266
Molecular Weight: 500.95
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
Bulk inquiry

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

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.

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

Molarity Calculator

Calculate the mass, volume, or concentration required for a solution.
=
x
x
g/mol

*When preparing stock solutions always use the batch-specific molecular weight of the product found on the vial label and SDS / CoA (available online).

Reconstitution Calculator

The reconstitution calculator allows you to quickly calculate the volume of a reagent to reconstitute your vial. Simply enter the mass of reagent and the target concentration and the calculator will determine the rest.

=
÷

Dilution Calculator

Calculate the dilution required to prepare a stock solution.
x
=
x

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.

 

Simotinib

10.0mg / Not available


Additional Information