MedKoo Cat#: 206546 | Name: Empesertib
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Description:

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

Empesertib, also known as BAY1161909, is an orally bioavailable, selective inhibitor of the serine/threonine monopolar spindle 1 (Mps1) kinase, with potential antineoplastic activity. Upon administration, the Mps1 kinase inhibitor BAY1161909 binds to and inhibits the activity of Mps1. This causes inactivation of the spindle assembly checkpoint (SAC), accelerated mitosis, chromosomal misalignment, chromosomal missegregation, mitotic checkpoint complex destabilization, and increased aneuploidy. This leads to the induction of cell death in cancer cells overexpressing Mps1.

Chemical Structure

Empesertib
Empesertib
CAS#1443763-60-7 (free base)

Theoretical Analysis

MedKoo Cat#: 206546

Name: Empesertib

CAS#: 1443763-60-7 (free base)

Chemical Formula: C29H26FN5O4S

Exact Mass: 559.1690

Molecular Weight: 559.62

Elemental Analysis: C, 62.24; H, 4.68; F, 3.39; N, 12.51; O, 11.44; S, 5.73

Price and Availability

Size Price Availability Quantity
1mg USD 90.00 Ready to ship
5mg USD 250.00 Ready to ship
10mg USD 450.00 Ready to ship
25mg USD 750.00 Ready to ship
50mg USD 1,250.00 Ready to ship
100mg USD 2,250.00 Ready to ship
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Related CAS #
1443763-60-7 (free base) 2170218-39-8 (tosylate) 2170218-40-1 (tosylate hydrate)
Synonym
BAY1161909; BAY-1161909; BAY 1161909; Empesertib, Mps1-IN-5.
IUPAC/Chemical Name
(R)-2-(4-fluorophenyl)-N-(4-(2-((2-methoxy-4-(methylsulfonyl)phenyl)amino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl)propanamide
InChi Key
NRJKIOCCERLIDG-GOSISDBHSA-N
InChi Code
InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1
SMILES Code
O=C(NC1=CC=C(C2=CN3C(C=C2)=NC(NC4=CC=C(S(=O)(C)=O)C=C4OC)=N3)C=C1)[C@H](C)C5=CC=C(F)C=C5
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
>2 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
More Info
Biological target:
Empesertib (BAY 1161909) is a potent Mps1 inhibitor, with an IC50 of < 1 nM.
In vitro activity:
TBD
In vivo activity:
TBD
Solvent mg/mL mM comments
Solubility
DMSO 67.5 120.62
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 559.62 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
Formulation protocol:
TBD
In vitro protocol:
TBD
In vivo protocol:
TBD
1: Schulze VK, Klar U, Kosemund D, Wengner AM, Siemeister G, Stöckigt D, Neuhaus R, Lienau P, Bader B, Prechtl S, Holton SJ, Briem H, Marquardt T, Schirok H, Jautelat R, Bohlmann R, Nguyen D, Fernández-Montalván AE, Bömer U, Eberspaecher U, Brüning M, Döhr O, Raschke M, Kreft B, Mumberg D, Ziegelbauer K, Brands M, von Nussbaum F, Koppitz M. Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J Med Chem. 2020 Apr 27. doi: 10.1021/acs.jmedchem.9b02035. Epub ahead of print. PMID: 32338514. 2: Uitdehaag JCM, de Man J, Willemsen-Seegers N, Prinsen MBW, Libouban MAA, Sterrenburg JG, de Wit JJP, de Vetter JRF, de Roos JADM, Buijsman RC, Zaman GJR. Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J Mol Biol. 2017 Jul 7;429(14):2211-2230. doi: 10.1016/j.jmb.2017.05.014. Epub 2017 May 21. PMID: 28539250. 3: Wengner AM, Siemeister G, Koppitz M, Schulze V, Kosemund D, Klar U, Stoeckigt D, Neuhaus R, Lienau P, Bader B, Prechtl S, Raschke M, Frisk AL, von Ahsen O, Michels M, Kreft B, von Nussbaum F, Brands M, Mumberg D, Ziegelbauer K. Novel Mps1 Kinase Inhibitors with Potent Antitumor Activity. Mol Cancer Ther. 2016 Apr;15(4):583-92. doi: 10.1158/1535-7163.MCT-15-0500. Epub 2016 Feb 1. PMID: 26832791.