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MedKoo Cat#: 463517 | Name: EST64454 free base

Description:

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

EST64454 is a σ1 receptor (σ1R) antagonist clinical candidate for the treatment of pain. EST64454 shows an outstanding aqueous solubility, which together with its high permeability in Caco-2 cells will allow its classification as a BCS class I compound. It also shows high metabolic stability.

Chemical Structure

EST64454 free base
EST64454 free base
CAS#1351438-26-0 (free base)

Theoretical Analysis

MedKoo Cat#: 463517

Name: EST64454 free base

CAS#: 1351438-26-0 (free base)

Chemical Formula: C18H22F2N4O2

Exact Mass: 364.1711

Molecular Weight: 364.40

Elemental Analysis: C, 59.33; H, 6.09; F, 10.43; N, 15.38; O, 8.78

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
1351438-26-0 (free base) 1950569-11-5 (HCl)
Synonym
EST64454; EST 64454; EST-64454;
IUPAC/Chemical Name
1-(4-(2-((1-(3,4-difluorophenyl)-1H-pyrazol-3-yl)methoxy)ethyl)piperazin-1-yl)ethan-1-one
InChi Key
COKUNRYWXTVUAH-UHFFFAOYSA-N
InChi Code
InChI=1S/C18H22F2N4O2/c1-14(25)23-8-6-22(7-9-23)10-11-26-13-15-4-5-24(21-15)16-2-3-17(19)18(20)12-16/h2-5,12H,6-11,13H2,1H3
SMILES Code
CC(N1CCN(CCOCC2=NN(C3=CC=C(F)C(F)=C3)C=C2)CC1)=O
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
Shelf Life
>3 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

Preparing Stock Solutions

The following data is based on the product molecular weight 364.40 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
1: Díaz JL, García M, Torrens A, Caamaño AM, Enjo J, Sicre C, Lorente A, Port A, Montero A, Yeste S, Álvarez I, Martín M, Maldonado R, de laPuente B, Vidal- Torres A, Cendán CM, Vela JM, Almansa C. EST64454: a Highly Soluble σ1 Receptor Antagonist Clinical Candidate for Pain Management. J Med Chem. 2020 Nov 25. doi: 10.1021/acs.jmedchem.0c01575. Epub ahead of print. PMID: 33237785. 2: Yeste S, Reinoso RF, Ayet E, Pretel MJ, Balada A, Serafini MT. Preliminary in Vitro Assessment of the Potential of EST64454, a Sigma-1 Receptor Antagonist, for Pharmacokinetic Drug-Drug Interactions. Biol Pharm Bull. 2020;43(1):68-76. doi: 10.1248/bpb.b19-00542. PMID: 31902934.