EMD534085
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    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 206035

CAS#: 858668-07-2

Description: EMD534085 is a kinesin inhibitor currently in clinical development.


Chemical Structure

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EMD534085
CAS# 858668-07-2

Theoretical Analysis

MedKoo Cat#: 206035
Name: EMD534085
CAS#: 858668-07-2
Chemical Formula: C25H31F3N4O2
Exact Mass: 476.24
Molecular Weight: 476.530
Elemental Analysis: C, 63.01; H, 6.56; F, 11.96; N, 11.76; O, 6.71

Price and Availability

Size Price Availability Quantity
5mg USD 425 2 Weeks
10mg USD 750 2 Weeks
500mg USD 5850 2 weeks
1g USD 9450 2 weeks
2g USD 15650 2 weeks
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Synonym: EMD534085; EMD;534085; EMD 534085.

IUPAC/Chemical Name: 1-(2-(dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)urea

InChi Key: MARIUIDCPUZLKZ-FUKQBSRTSA-N

InChi Code: InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1

SMILES Code: O=C(NC[C@H]1CC[C@@]2([H])[C@H](C3=CC=CC=C3)NC4=C(C=C(C(F)(F)F)C=C4)[C@@]2([H])O1)NCCN(C)C

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

More Info:         

Product Data:
Biological target: EMD534085 is a potent and selective inhibitor of the mitotic kinesin-5 with an IC50 of 8 nM.
In vitro activity: TBD
In vivo activity: The antitumor activity of EMD 534085 was determined in vivo using the subcutaneously growing human xenograft Colo205 colon carcinoma model. Two doses of EMD 534085 (15 mg/kg and 30 mg/kg) were applied twice weekly by ip injection when tumors reached a mean size of approximately 70 mm3. EMD 534085 caused a dose-dependent antitumor effect, which was resulting in a complete growth inhibition for the 30 mg/kg dose group (T/C = 19, p <0.001 Anova test) and in a reduced growth rate for the lower dose group (T/C = 62). Both doses of EMD 534085 were well tolerated as no body weight loss was observed (Fig. 3). Reference: Bioorg Med Chem Lett. 2010 Mar 1;20(5):1491-5. https://pubmed.ncbi.nlm.nih.gov/20149654/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 26.0 54.56

Preparing Stock Solutions

The following data is based on the product molecular weight 476.53 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: 1. Schiemann K, Finsinger D, Zenke F, Amendt C, Knöchel T, Bruge D, Buchstaller HP, Emde U, Stähle W, Anzali S. The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1491-5. doi: 10.1016/j.bmcl.2010.01.110. Epub 2010 Jan 25. PMID: 20149654.
In vitro protocol: TBD
In vivo protocol: 1. Schiemann K, Finsinger D, Zenke F, Amendt C, Knöchel T, Bruge D, Buchstaller HP, Emde U, Stähle W, Anzali S. The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1491-5. doi: 10.1016/j.bmcl.2010.01.110. Epub 2010 Jan 25. PMID: 20149654.

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1: Orth JD, Loewer A, Lahav G, Mitchison TJ. Prolonged mitotic arrest triggers partial activation of apoptosis, resulting in DNA damage and p53 induction. Mol Biol Cell. 2012 Feb;23(4):567-76. doi: 10.1091/mbc.E11-09-0781. Epub 2011 Dec 14. PubMed PMID: 22171325; PubMed Central PMCID: PMC3279386.

2: Tang Y, Orth JD, Xie T, Mitchison TJ. Rapid induction of apoptosis during Kinesin-5 inhibitor-induced mitotic arrest in HL60 cells. Cancer Lett. 2011 Nov 1;310(1):15-24. doi: 10.1016/j.canlet.2011.05.024. Epub 2011 Jun 24. PubMed PMID: 21782324; PubMed Central PMCID: PMC3155259.

3: Schiemann K, Finsinger D, Zenke F, Amendt C, Knöchel T, Bruge D, Buchstaller HP, Emde U, Stähle W, Anzali S. The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1491-5. doi: 10.1016/j.bmcl.2010.01.110. Epub 2010 Jan 25. PubMed PMID: 20149654.