WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 202620
Description: Simotaxel, also known TL-909 and MST-997, is an orally active taxane with superior in vitro and in vivo efficacy in paclitaxel- and docetaxel-resistant tumor models. MST-997 induced microtubule polymerization (EC50 = 0.9 micromol/L) and bundling, resulting in G2-M arrest and apoptosis. In addition, MST-997 was a potent inhibitor of paclitaxel- and docetaxel-sensitive tumor cell lines that did not have detectable P-glycoprotein (IC50 = 1.8 +/- 1.5 nmol/L).
MedKoo Cat#: 202620
Chemical Formula: C46H57NO15S
Exact Mass: 895.34489
Molecular Weight: 896.0
Elemental Analysis: C, 61.66; H, 6.41; N, 1.56; O, 26.78; S, 3.58
Simotaxel is not in stock, may be available through custom synthesis. For cost-effective reason, minimum 1 gram order is requested. The product will be characterized by NMR, HPLC and MS analysis. Purity (HPLC) is usually >98%. CoA, QC data, MSDS will be provided when product is successfully made. The estimated lead time is 2-3 months. Please send email to email@example.com to inquire quote.
Synonym: TL909; TL-909; TL 909; MST997; MST-997; MST 997; Simotaxel.
IUPAC/Chemical Name: (2aR,4S,4aS,6R,9S,11S,12S,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
InChi Key: NGKFLYGSJDSBQC-QUCCMNQESA-N
InChi Code: InChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20+/m1/s1
SMILES Code: O=C(O[C@@H](C1[C@@]2(C)[C@@H](O)C[C@@]3([H])OC[C@]31OC(C)=O)[C@]4(O)C[C@H](OC([C@H](O)[C@@H](NC(OC(C)C)=O)C5=CC=CS5)=O)C(C)=C(C4(C)C)[C@@H](OC(C6CCCC6)=O)C2=O)C7=CC=CC=C7
The following data is based on the product molecular weight 896.0 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|
Current developer: Taxolog, Inc.