791635-59-1
Chemical Structure
Simotaxel
Synonym(s): MST 997
- CAS No.: 791635-59-1
- Formula:C46H57NO15S
- Molecular Weight:896.01
IUPAC Name: (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-6-((cyclopentanecarbonyl)oxy)-4,11-dihydroxy-9-(((2R,3R)-2-hydroxy-3-((isopropoxycarbonyl)amino)-3-(thiophen-2-yl)propanoyl)oxy)-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate
InChIKey: SLGIWUWTSWJBQE-VLCCYYTCSA-N
SMILES: O[C@H]1C[C@]2([H])[C@](CO2)(OC(C)=O)[C@]3([H])[C@@]1(C([C@H](OC(C4CCCC4)=O)C5=C(C)[C@@H](OC([C@H](O)[C@@H](NC(OC(C)C)=O)C6=CC=CS6)=O)C[C@]([C@H]3OC(C7=CC=CC=C7)=O)(O)C5(C)C)=O)C
Biological Activity: Simotaxel (MST 997) is an orally active derivative of the taxane class. Simotaxel binds to β-tubulin and promotes tubulin polymerization (EC₅₀ = 0.9 μM), inhibits tubulin depolymerization, and causes cell cycle arrest at the G₂-M phase. Simotaxel disrupts the formation of the mitotic spindle and triggers the caspase-dependent apoptotic pathway (apoptosis). Simotaxel has inhibitory effects on Paclitaxel (HY-B0015) sensitive cell lines and overcomes drug resistance. Simotaxel can be used to study Paclitaxel / Docetaxel (HY-B0011) resistant solid tumors[1].
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Simotaxel | Simotaxel (MST 997) is an orally active derivative of the taxane class. Simotaxel binds to β-tubulin and promotes tubulin polymerization (EC₅₀ = 0.9 μM), inhibits tubulin depolymerization, and causes cell cycle arrest at the G₂-M phase. Simotaxel disrupts the formation of the mitotic spindle and triggers the caspase-dependent apoptotic pathway (apoptosis). Simotaxel has inhibitory effects on Paclitaxel (HY-B0015) sensitive cell lines and overcomes drug resistance. Simotaxel can be used to study Paclitaxel / Docetaxel (HY-B0011) resistant solid tumors. | |||||||||||||||||||||
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