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

CAS: 75136-54-8 Cat. No.: P413684 Summenformel: C₁₉H₂₈ClNO₃ Molekulargewicht: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

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

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Produkteigenschaften

• ALogP: 3.804
• Rotationsfähige Bindung: 6

Namen und Kennungen

• Pubchem Sid: 504766284
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766284
• Kanonisches Lächeln: 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
• Isomere SMILES: C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3.Cl
• PubChem CID: 11314197
• Molekulargewicht: 353.88

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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

Discover Target: EHMT2

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Discover Target: IDH1

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

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Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

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SIGMAR1 Sigma-1 receptor (3326 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: 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) Maximale Löslichkeit: 71
• DMSO (mM) Maximale Löslichkeit: 200.632982932067
• Wasser (mg/ml) Maximale Löslichkeit: 16
• Wasser (mM) Maximale Löslichkeit: 45.2130665762405
• Molekulargewicht: 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