Simotaxel
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Simotaxel
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CAS No:
791635-59-1
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Formula:
C46H57NO15S
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Chemical Name:
Simotaxel
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Synonyms:
Mst 997;Simotaxel [usan];SLGIWUWTSWJBQE-VLCCYYTCSA-N;Simotaxel;2-Thiophenepropanoic acid, α-hydroxy-β-[[(1-methylethoxy)carbonyl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-6-[(cyclopentylcarbonyl)oxy]-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2...
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CAS No:
Description
Simotaxel is under investigation in clinical trial NCT00088647 (Study Evaluating MST-997 in Advanced Malignant Solid Tumors).|Simotaxel is a semi-synthetic, orally bioavailable, third-generation taxane derivative and microtubule-stabilizing agent, with potential antineoplastic activity. Upon administration, simotaxel binds to tubulin, promotes microtubule assembly and stabilization, and prevents microtubule depolymerization. This results in G2/M arrest, apoptosis and the inhibition of cell proliferation in susceptible tumor cells. This agent is a poor substrate for P-glycoprotein-related drug resistance mechanisms; therefore, it may be useful for treating multi-drug resistant tumors. MST-997 is more potent than paclitaxel and docetaxel and overcomes paclitaxel and docetaxel resistance in certain tumor cell types.
Computed Properties
Molecular Weight:896.0
XLogP3:4.5
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:16
Rotatable Bond Count:16
Exact Mass:895.34489128
Monoisotopic Mass:895.34489128
Topological Polar Surface Area:259
Heavy Atom Count:63
Complexity:1840
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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