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
Technical Data
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).
Harmonized System Code: 293490
Additional Information
References
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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