EST64454 hydrochloride - ≥99% , CAS No.1950569-11-5

CAS: 1950569-11-5 Cat. No.: E648372 Molecular Weight: 400.85 PubChem CID: 121418768

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

EST64454 hydrochloride is a selective and orally active sigma-1 receptor antagonist with a K i of 22 nM. EST64454 hydrochloride has the potential for the research of the pain.

In Vivo

EST64454 (10 mg/kg; p.o.; male Wistar rats) treatment shows the C max , t 1/2 , AUC 0-∞ , V ss and F% are 771 ng/mL, 3.4 hours, 1431 ng h/mL, 4.4 l/kg and 69%, respectively . EST64454 (10 mg/kg; p.o.; male CD1 mice) treatment shows the C max , t 1/2 , AUC 0-∞ , V ss and F% were 1178 ng/mL, <1 hours, 2645 ng h/mL, 1.2 l/kg and 60%, respectively . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male Wistar rats (250-300 g) Dosage: 10 mg/kg Administration: P.o. (Pharmacokinetic Analysis) Result: The C max , t 1/2 , AUC 0-∞ , V ss and F% were 771 ng/mL, 3.4 hours, 1431 ng h/mL, 4.4 l/kg and 69%, respectively.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

EST64454 hydrochloride is a selective and orally active sigma-1 receptor antagonist with a K i of 22 nM. EST64454 hydrochloride has the potential for the research of the pain.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCN(CC1)CCOCC2=NN(C=C2)C3=CC(=C(C=C3)F)F.Cl
• IUPAC Name: 1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;hydrochloride
• InChIKey: YJZGDOPAALDWAT-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC(=O)N1CCN(CC1)CCOCC2=NN(C=C2)C3=CC(=C(C=C3)F)F.Cl
• PubChem CID: 121418768
• MeSH Entry Terms: 1-(4-(2-((1-(3,4-difluorophenyl)-1H-pyrazol-3-yl)methoxy)ethyl)piperazin-1-yl)ethanone;EST64454
• Molecular Weight: 400.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: N-alkylpiperazines Fluorobenzenes Tertiary carboxylic acid amides Heteroaromatic compounds Acetamides Trialkylamines Amino acids and derivatives Vinyl fluorides Hydrazones Fluoroalkenes Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - N-alkylpiperazine - Halobenzene - Fluorobenzene - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Hydrazone - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O : ≥ 100 mg/mL (249.47 mM) DMSO : 100 mg/mL (249.47 mM; Need ultrasonic)