フルバスタチン - モリガンド™, ≥98 , CAS No.155229-76-8

CAS: 155229-76-8 Cat. No.: S339020 分子式: C₂₄H₂₆FNO₄ 分子量: 411.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

(3S，5R）-（-）-フルバスタチン｜（3S，5R，6E）-7-［3-（4-フルオロフェニル）-1-イソプロピル-1H-インドール-2-イル］-3，5-ジヒドロキシヘプト-6-エン酸｜［R＊．S*-(E)]-(+/-)-7-[3-(4-フルオロフェニル)-1-(1-メチルエチル)-1H-インドール-2-イル]-3,5-ジヒドロキシ-6-ヘプテン酸、モノナトリウム塩｜DTXSID2020636

Storage

20℃で保存、アルゴン充填

Shipped In

アイスチェスト＋アイスパッド

概要

(3S,5R)フルバスタチンナトリウム塩は、抗脂血症剤であり、合成HMGCR（HMG-CoA還元酵素）阻害剤である。

Specifications

同義語

(3S，5R）-（-）-フルバスタチン｜（3S，5R，6E）-7-［3-（4-フルオロフェニル）-1-イソプロピル-1H-インドール-2-イル］-3，5-ジヒドロキシヘプト-6-エン酸｜［R＊．S*-(E)]-(+/-)-7-[3-(4-フルオロフェニル)-1-(1-メチルエチル)-1H-インドール-2-イル]-3,5-ジヒドロキシ-6-ヘプテン酸、モノナトリウム塩｜DTXSID2020636

仕様と純度

モリガンド™, ≥98

保管条件

20℃で保存、アルゴン充填

入荷

アイスチェスト＋アイスパッド

等級

Moligand™

純度

≥98%

製品の性質

• 氣のデータ: HMG-CoA reductase: Ki= 0.3 nM

名前と識別子

• パブケム・シド: 528772378
• カノニカル・スマイル: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
• IUPAC Name: (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
• InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
• INCHI: 1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1
• 異性体SMILES: CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
• 代替CAS番号: 93957-54-1
• 分子量: 411.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: N-alkylindoles Indoles Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Unsaturated fatty acids Aryl fluorides Heteroaromatic compounds Secondary alcohols Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - N-alkylindole - Indole - Indole or derivatives - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Heteroaromatic compound - Secondary alcohol - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• External Descriptors: statin (synthetic) - (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

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

関連ターゲット（人間）

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: USP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

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Luciferin 4-monooxygenase (66902 Activities)

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作用メカニズム

化学的性質と物理的性質

• 屈折率: n20D~1.59 (Predicted)
• 分子量: 411.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 411.185 Da
• Monoisotopic Mass: 411.185 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1

参考文献

1. Hui Lu, Wanqian Li, Malcolm Whiteway, Hongkang Wang, Shuo Zhu, Zhe Ji, Yanru Feng, Lan Yan, Ting Fang, Liping Li, Tingjunhong Ni, Xiaolong Zhang, Quanzhen Lv, Zichao Ding, Lijuan Qiu, Dazhi Zhang, Yuanying Jiang.  (2022)  A Small Molecule Inhibitor of Erg251 Makes Fluconazole Fungicidal by Inhibiting the Synthesis of the 14α-Methylsterols.  mBio,  14  (1):   [PMID:36475771] [10.1128/mbio.02639-22]

2. Wenhao Wang, Fangqin Fu, Zhengwei Huang, Wenhua Wang, Minglong Chen, Xiao Yue, Jintao Fu, Xiaoqian Feng, Ying Huang, Chuanbin Wu, Xin Pan.  (2022)  Inhalable Biomimetic Protein Corona-Mediated Nanoreactor for Self-Amplified Lung Adenocarcinoma Ferroptosis Therapy.  ACS Nano,      [PMID:35575209] [10.1021/acsnano.2c02634]

3. Lian Xu, Feng Wu, Yigang Shen, Yi Fan, Shuli Wang, Xu Hou.  (2025)  Bioinspired Liquid Pockets with Externally Induced Internal Microscale Flow.  ADVANCED MATERIALS,      [PMID:39757522] [10.1002/adma.202415661]

4. Yuan-yuan Zhai, Qiang Wang, Qi-yao Nong, Mei-yu Gao, Ying Zhang, Qin-wen Xiao, Yuan Tian, Zun-jian Zhang, Feng-guo Xu, Pei Zhang.  (2025)  Pitavastatin overcomes multi-drug resistance in CRC and NSCLC by targeting the NRP1-ZFX axis.  BIOCHEMICAL PHARMACOLOGY,      [PMID:40684995] [10.1016/j.bcp.2025.117183]

5. Mengge Yan, Tingting Liu, Yushan Hu, Wenlong Bai, Mingfei Wei, Yuxuan Zhang, Xusheng He, Ru Li.  (2026)  Construction of WO3/ZnIn2S4 Z-scheme heterojunction by electrostatic self-assembly to enhance charge separation and reactive oxygen species generation.  Journal of Water Process Engineering,      [PMID:] [10.1016/j.jwpe.2026.109445]