PRE-084 hydrochloride - ≥99% , CAS No.75136-54-8

CAS: 75136-54-8 Cat. No.: P413684 Peso molecular: 353.88 PubChem CID: 11314197

GRADE & PURITY ≥99%

Synonyms

J-007184 | LP00927 | P 2607 | UC7TX5NVC2 | 2-(4-Morpholinethyl) 1-phenylcyclohexanecarboxylate hydrochloride | MLS000860067 | N10865 | PRE-084 Hcl | Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester, hydrochloride | PRE-084, solid | EU-0

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

PRE-084 hydrochloride PRE-084 hydrochloride (HCl) is a potent, selective sigma-1 receptor (σ1, S1R) agonist with IC50 of 44 nM in the sigma receptor assay.

Targets

σ1 receptor

Specifications

Sinónimos

J-007184 | LP00927 | P 2607 | UC7TX5NVC2 | 2-(4-Morpholinethyl) 1-phenylcyclohexanecarboxylate hydrochloride | MLS000860067 | N10865 | PRE-084 Hcl | Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester, hydrochloride | PRE-084, solid | EU-0

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

PRE-084 hydrochloride (HCl) is a potent, selective sigma-1 receptor (σ1, S1R) agonist with IC50 of 44 nM in the sigma receptor assay.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Propiedades del producto

• ALogP: 3.804
• Enlace rotable: 6

Nombres e identificadores

• Pubchem Sid: 504766284
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766284
• Sonrisas canónicas: C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3.Cl
• IUPAC Name: 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate;hydrochloride
• InChIKey: QUJWFJNHTBKCLU-UHFFFAOYSA-N
• INCHI: 1S/C19H27NO3.ClH/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17;/h1,3-4,7-8H,2,5-6,9-16H2;1H
• Isómeros SMILES: C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3.Cl
• PubChem CID: 11314197
• Peso molecular: 353.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Benzene and substituted derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Morpholine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Hydrochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

Objetivos asociados (humanos)

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Objetivos asociados (no humanos)

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

SIGMAR1 Sigma-1 receptor (3326 Activities)

Discover Target: SIGMAR1

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 71 mg/mL (200.63 mM); Water: 16 mg/mL (45.21 mM); Ethanol: 15 mg/mL (42.38 mM)
• DMSO (mg/ml) Solubilidad máxima: 71
• DMSO (mM) Solubilidad máxima: 200.632982932067
• Agua (mg/ml) Solubilidad máxima: 16
• Agua (mM) Solubilidad máxima: 45.2130665762405
• Peso molecular: 353.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 353.176 Da
• Monoisotopic Mass: 353.176 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 367.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3