WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 202620

CAS#: 791635-59-1

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).

Chemical Structure

CAS# 791635-59-1

Theoretical Analysis

MedKoo Cat#: 202620
Name: Simotaxel
CAS#: 791635-59-1
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

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales or click below button.
Note: Price will be listed if it is available in the future.

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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 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

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: >5 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

Preparing Stock Solutions

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.

Recalculate based on batch purity %
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

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Additional Information

Current developer:    Taxolog, Inc.