Raloxifene HCl - ≥98% , Estrogen receptor beta modulator, CAS No.82640-04-8, Estrogen receptor beta modulator

CAS: 82640-04-8 Cat. No.: R129396 Formula: C₂₈H₂₇NO₄S·HCl Peso molecolare: 510.04 Numero EC: 639-789-7 PubChem CID: 54900

GRADE & PURITY ≥98%

Synonyms

EN300-52517 | [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride | Evista | Keoxifene hydrochloride | LY 156758 | Raloxifene hydrochloride [USAN] | AC-8390 | KS-1102 | 6-Hydroxy-2-(p-hydroxyphenyl)b

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Raloxifene is an estrogen antagonist, which inhibits human cytosolic aldehyde oxidase-catalyzed phthalazine oxidation activity with IC50 of 5.7 nM.
A SERM of ERα and ERβ.

Specifications

Sinonimi

EN300-52517 | [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride | Evista | Keoxifene hydrochloride | LY 156758 | Raloxifene hydrochloride [USAN] | AC-8390 | KS-1102 | 6-Hydroxy-2-(p-hydroxyphenyl)b

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

Raloxifene hydrochloride is a selective estrogen receptor modulator (SERM), binding to ERα and ERβ. Tissue-dependently blocks or activates estrogen-induced transcription. Exhibits estrogen agonist behavior in bone but acts as an anti-estrogen in breast an

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

MODULATOR

Meccanismo d'azione

Estrogen receptor beta modulator

Nota

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.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 528776394
• Sorrisi canonici: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
• InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
• INCHI: 1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
• Isomeri SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl
• WGK Germania: 3
• PubChem CID: 54900
• Peso molecolare: 510.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 3-aroylthiophenes 1-benzothiophenes Thiophene carboxylic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Piperidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - 3-aroylthiophene - Benzothiophene - 1-benzothiophene - Phenoxy compound - Benzoyl - Phenol ether - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Piperidine - Benzenoid - Heteroaromatic compound - Thiophene - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Ether - Azacycle - Organic nitrogen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• External Descriptors: hydrochloride

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

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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ESR2 Tclin Estrogen receptor beta (9272 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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HLA-A Tclin HLA class I histocompatibility antigen A-3 (159 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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MDA-MB-231 (73002 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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P4HB Tchem Protein disulfide-isomerase (716 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Acinetobacter baumannii (41033 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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FTL Ferritin light chain (43324 Activities)

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nfo Endonuclease 4 (425 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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ESR1 Estrogen receptor (4 Activities)

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SARS-CoV-2 (38078 Activities)

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Vero C1008 (1716 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO (50 mM), methanol, and ethanol (<1 mg/ml at 25 °C). Insoluble in water.
• Peso molecolare: 510.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 509.143 Da
• Monoisotopic Mass: 509.143 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 655.000
• 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: 2

XLogP3

Riferimenti

1. Li Peng, Bai Chujie, Zhan Lingmin, Zhang Haoran, Zhang Yuanyuan, Zhang Wuxia, Wang Yingdong, Zhao Jinzhong.  (2023)  Specific gene module pair-based target identification and drug discovery.  Frontiers in Pharmacology,      [PMID:36726786] [10.3389/fphar.2022.1089217]

2. Xinhui Du, Na Gao, Xiaoyong Song.  (2021)  Bioadhesive polymer/lipid hybrid nanoparticles as oral delivery system of raloxifene with enhancive intestinal retention and bioavailability.  DRUG DELIVERY,      [PMID:33501870] [10.1080/10717544.2021.1872742]

3. Cuifeng Wang, Jiamin Wu, Zhongjuan Wang, Zeping Yang, Zhi Li, Huihui Deng, Long Li, Xiao Peng, Min Feng.  (2018)  Glutamine addiction activates polyglutamine-based nanocarriers delivering therapeutic siRNAs to orthotopic lung tumor mediated by glutamine transporter SLC1A5.  BIOMATERIALS,      [PMID:30149232] [10.1016/j.biomaterials.2018.08.035]

4. Jiamin Wu, Zhi Li, Zeping Yang, Ling Guo, Ye Zhang, Huihui Deng, Cuifeng Wang, Min Feng.  (2018)  A Glutamine-Rich Carrier Efficiently Delivers Anti-CD47 siRNA Driven by a “Glutamine Trap” To Inhibit Lung Cancer Cell Growth.  MOLECULAR PHARMACEUTICS,      [PMID:29939755] [10.1021/acs.molpharmaceut.8b00076]

5. Ye Yanghuan, Zhang Tianpeng, Li Wan, Sun Hua, Lu Danyi, Wu Baojian, Zhang Xingwang.  (2015)  Glucose-Based Mesoporous Carbon Nanospheres as Functional Carriers for Oral Delivery of Amphiphobic Raloxifene: Insights into the Bioavailability Enhancement and Lymphatic Transport.  PHARMACEUTICAL RESEARCH,  33  (3): (792-803).  [PMID:26553355] [10.1007/s11095-015-1827-7]

6. Xiao Li, Jia Chen, Caixia Yan, Xuanwei Li, Yaokun Xia, Qingwei Zhao.  (2024)  Alkanediol–hexafluoroisopropanol amphiphilic supramolecular solvent: Fabrication, characterization, and application potential for doping control of hormones and metabolic modulators in human urine.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.110533]

7. Yang Chen, Wenzhe Xu, Hao Jin, Mengsi Zhang, Shuwei Liu, Yi Liu, Hao Zhang.  (2024)  Nutritional Glutamine-Modified Iron-Delivery System with Enhanced Endocytosis for Ferroptosis Therapy of Pancreatic Tumors.  ACS Nano,      [PMID:39512234] [10.1021/acsnano.4c08083]