WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 555898
CAS#: 1950569-11-5 (HCl)
Description: EST64454 is a Highly Soluble σ1 Receptor Antagonist Clinical Candidate for Pain Management. 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 in all species, linked to an adequate pharmacokinetic profile in rodents, and antinociceptive properties in the capsaicin and partial sciatic nerve ligation models in mice.
MedKoo Cat#: 555898
Name: EST64454 HCl
CAS#: 1950569-11-5 (HCl)
Chemical Formula: C18H23ClF2N4O2
Exact Mass:
Molecular Weight: 400.8548
Elemental Analysis: C, 53.93; H, 5.78; Cl, 8.84; F, 9.48; N, 13.98; O, 7.98
Related CAS #: 1351438-26-0 (free base) 1950569-11-5 (HCl)
Synonym: EST64454 HCl; EST64454 hydrochloride; 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 hydrochloride
InChi Key: YJZGDOPAALDWAT-UHFFFAOYSA-N
InChi Code: InChI=1S/C18H22F2N4O2.ClH/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;1H
SMILES Code: CC(N1CCN(CCOCC2=NN(C3=CC=C(F)C(F)=C3)C=C2)CC1)=O.[H]Cl
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: >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
The following data is based on the product molecular weight 400.8548 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.
| 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 Dec 10;63(23):14979-14988. doi: 10.1021/acs.jmedchem.0c01575. Epub 2020 Nov 25. 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.
