BM 15766 sulfate - ≥98% , CAS No.86621-94-5

CAS: 86621-94-5 Cat. No.: B337166 Peso molecular: 483 Número EC: 635-583-6 PubChem CID: 71312050

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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504772077
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772077
• Sonrisas canónicas: 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+
• Isómeros SMILES: C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)C/C=C/C3=CC=C(C=C3)Cl.OS(=O)(=O)O
• WGK Alemania: 3
• PubChem CID: 71312050
• Peso molecular: 483

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

DHCR7 Tchem 7-dehydrocholesterol reductase (1 Activities)

Discover Target: DHCR7

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO at 4 mg/mL. Insoluble in water.
• Punto de fusión (°C): >300° C
• Peso molecular: 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