Simotaxel

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Description

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 sensitive cell lines and overcomes drug resistance. Simotaxel can be used to study Paclitaxel / Docetaxel (HY-B0011) resistant solid tumors[1].

CAS Number

791635-59-1

Product Name Alternative

MST 997

UNSPSC

12352005

Target

Apoptosis; Caspase; Microtubule/Tubulin

Related Pathways

Apoptosis; Cell Cycle/DNA Damage; Cytoskeleton

Field of Research

Cancer

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

Molecular Formula

C46H57NO15S

Molecular Weight

896.01

References & Citations

[1]Kudalkar GP, et al. Is a Malleable Active Site Loop the Key to High Substrate Promiscuity? Hybrid, Biocatalytic Route to Structurally Diverse Taxoid Side Chains with Remarkable Dual Stereocontrol. Angew Chem Int Ed Engl. 2025 Sep 1;64 (36) :e202510889.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Phase 1

Chemical Information

Simotaxel

Simotaxel is under investigation in clinical trial NCT00088647 (Study Evaluating MST-997 in Advanced Malignant Solid Tumors).

CAS Number	791635-59-1
PubChem CID	11286005
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-(propan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular Formula	C46H57NO15S
Molecular Weight	896.0
XLogP	4.5
Topological Polar Surface Area	259
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	16
Heavy Atom Count	63
Formal Charge	0
Complexity	1840

SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CS5)NC(=O)OC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C7CCCC7

InChI

InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1

InChIKey

SLGIWUWTSWJBQE-VLCCYYTCSA-N

Chemical Structure

2D Structure

CAS: 791635-59-1

CID: 11286005

Formula: C46H57NO15S

MW: 896.0

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
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 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1840
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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