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

CAS: 86621-94-5 Cat. No.: B337166 분자식: C₂₂H₂₅ClN₂O₂ · H₂SO₄ 분자량: 483 EC 번호: 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

개요

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

Specifications

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 504772077
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772077
• 정식 스마일: 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+
• 이성체 SMILES: C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)C/C=C/C3=CC=C(C=C3)Cl.OS(=O)(=O)O
• WGK 독일: 3
• PubChem CID: 71312050
• 분자량: 483

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

DHCR7 Tchem 7-dehydrocholesterol reductase (1 Activities)

Discover Target: DHCR7

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO at 4 mg/mL. Insoluble in water.
• 녹는점(°C): >300° C
• 분자량: 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