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.
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
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
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 |
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.
