GRADE & PURITY ≥98%

Synonyms

4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid | 4-[2-[4-[3-(4-Chlorophenyl)-2-propenyl]-1-piperazinyl]ethyl]benzoic acid sulfate | BM 15766 sulfate | BM 15.766

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

BM 15766 sulfate is a DHCR7 (dehydrocholesterol reductase) inhibitor. 7-dehydrocholesterol reductase catalyzes the last step of cholesterol synthesis.

Specifications

Synonyms

4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid | 4-[2-[4-[3-(4-Chlorophenyl)-2-propenyl]-1-piperazinyl]ethyl]benzoic acid sulfate | BM 15766 sulfate | BM 15.766

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Dehydrocholesterol reductase inhibitor. Inhibits 7-dehydrocholesterol reductase, which catalyzes the last step of cholesterol synthesis.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772077
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772077
• Canonical Smiles: C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)CC=CC3=CC=C(C=C3)Cl.OS(=O)(=O)O
• IUPAC Name: 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid
• InChIKey: OVMQIVIYKXXEIT-TYYBGVCCSA-N
• INCHI: 1S/C22H25ClN2O2.H2O4S/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27;1-5(2,3)4/h1-10H,11-17H2,(H,26,27);(H2,1,2,3,4)/b2-1+
• Isomeric SMILES: C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)C/C=C/C3=CC=C(C=C3)Cl.OS(=O)(=O)O
• WGK Germany: 3
• PubChem CID: 71312050
• Molecular Weight: 483

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Benzoic acids Styrenes Benzoyl derivatives Aralkylamines N-alkylpiperazines Chlorobenzenes Organic sulfuric acids Aryl chlorides Trialkylamines Amino acids Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - Benzoic acid - Benzoic acid or derivatives - Styrene - Benzoyl - Sulfuric acid - Halobenzene - Chlorobenzene - N-alkylpiperazine - Aralkylamine - Aryl chloride - Piperazine - 1,4-diazinane - Aryl halide - Organic sulfuric acid or derivatives - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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)

DHCR7 Tchem 7-dehydrocholesterol reductase (1 Activities)

Discover Target: DHCR7

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO at 4 mg/mL. Insoluble in water.
• Melt Point(°C): >300° C
• Molecular Weight: 483.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 482.128 Da
• Monoisotopic Mass: 482.128 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3