An benzofuranylallylamine compound that acts as a potent, active site targeting, competitive and reversible inhibitor of 2,3-oxidosqualene:lanosterol cyclase activity (OSC; IC50 ~6.5 nM against mammalian) and reduces cholesterol synthesis (IC50 ~1.5 nM in HepG2 cells) with minimal buildup of both dioxidosqualene and monooxidosqualene. Downregulates 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase mRNA and synthesis, and exerts less adverse effects in animal models than Statins. Shown to preferentially enhance the DNA-binding affinity of mutant p53 and arrest the growth of human breast cancer cells (IC50 ~10 µM).

사양

동의어

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Potent 2,3-oxidosqualene cyclase (OSC) inhibitor (IC 50 = 6.5 nM). Displays lipid lowering activity. Active in vivo .

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

순수함

≥98%

이름과 식별자

Pubchem Sid

528766963

정식 스마일

CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C.C(=CC(=O)O)C(=O)O

IUPAC Name

(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;(E)-but-2-enedioic acid

InChIKey

XCYAYLWZCRGKDS-WLHGVMLRSA-N

INCHI

1S/C23H27BrFNO2.C4H4O4/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18;5-3(6)1-2-4(7)8/h3,8-13,17H,1,4-7,14-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

이성체 SMILES

CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C.C(=C/C(=O)O)\C(=O)O

대체 CAS

161582-11-2

분자량

564.4

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 분류 Benzene and substituted derivatives
    - Subclass Benzophenones

Kingdom	Organic compounds
Superclass	Benzenoids
분류	Benzene and substituted derivatives
Subclass	Benzophenones
Intermediate Tree Nodes	Not available
Direct Parent	Benzophenones
Alternative Parents	Aryl-phenylketones Diphenylmethanes Benzoyl derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Bromobenzenes Fluorobenzenes Aryl fluorides Dicarboxylic acids and derivatives Aryl bromides Unsaturated fatty acids Vinylogous halides Trialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Organobromides Organofluorides Organopnictogen compounds
Molecular Framework	Not available
Substituents	Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Phenol ether - Aryl ketone - Phenoxy compound - Bromobenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Aryl bromide - Aryl halide - Aryl fluoride - Vinylogous halide - Tertiary aliphatic amine - Tertiary amine - Ketone - Carboxylic acid derivative - Ether - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organobromide - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
설명	This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
External Descriptors	Not available
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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리뷰

📚 응용 분야별 인용

Organic synthesis — reaction medium1

Cell viability1

Drug / compound screening1

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Lot Number	Certificate Type	날짜	항목
F2205177	Certificate of Analysis	Mar 13, 2026	R276229
F2205182	Certificate of Analysis	Mar 13, 2026	R276229
F2205535	Certificate of Analysis	Mar 13, 2026	R276229
F2205547	Certificate of Analysis	Mar 13, 2026	R276229

용해성	Soluble in water to 25 mM
감도	Sensitive to light and humidity
분자량	564.400 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	563.132 Da
Monoisotopic Mass	563.132 Da
Topological Polar Surface Area	104.000 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	586.000
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

Ro 48-8071 - ≥98% , CAS No.189197-69-1

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