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PRE-084 hydrochloride - ≥99%(HPLC), high purity , CAS No.138847-85-5, Agonist of sigma non-opioid intracellular receptor 1
Highly selective σ1agonist
Basic Description
Synonyms
BRD-K57304726-003-03-6 | 2-(6-(Ethyl(2-hydroxypropyl)amino)-3-pyridazinyl)-hydrazinecarboxylic acid ethyl ester | CHEBI:93007 | 2-(4-morpholino) ethyl 1-phenylcyclohexane-1-carboxylate | HY-18100 | NCGC00015808-03 | Tocris-0589 | NCGC00024669-02 | NCGC000
Specifications & Purity
Moligand™, ≥99%(HPLC)
Biochemical and Physiological Mechanisms
High affinity, selectiveσ1agonist (Kivalues are 2.2 and 13091 nM forσ1andσ2receptors respectively). Selective over PCP receptors (IC50> 100000 nM) and several other receptor systems. Produces antiamnesic and antitussive effectsin vivo. Also exhibits prote
Storage Temp
Room temperature
Shipped In
Normal
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of sigma non-opioid intracellular receptor 1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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 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 oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Aromatic heteromonocyclic compound
Description
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
INCHI
InChI=1S/C19H27NO3/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
InChIKey
RQHKZUBCUZVZEF-UHFFFAOYSA-N
Smiles
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
Isomeric SMILES
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
PubChem CID
126402
Molecular Weight
353.89
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 25; Solvent:DMSO, Max Conc. mg/mL: 26.54, Max Conc. mM: 75
Molecular Weight
317.400 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
317.199 Da
Monoisotopic Mass
317.199 Da
Topological Polar Surface Area
38.800 Ų
Heavy Atom Count
23
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
1
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