Name: SHP394 - ≥99% , CAS No.2055757-40-7
Brand: Aladdin Scientific
SKU: S646238
Availability: InStock

SHP394 - ≥99% , CAS No.2055757-40-7

CAS: 2055757-40-7 Cat. No.: S646238 分子式: C₂₀H₂₅F₃N₆O₂S 分子量: 470.51 PubChem CID: 124150499

概要仕様名前と識別子ドキュメント詳細データ Taxonomic Classification 3 D構造関連ターゲット（人間）関連ターゲット（非人間）作用メカニズム証明書（CoA、COO、BSE/TSEと分析図）化学的性質と物理的性質ソリューション計算機レビュー

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このグレードを選ぶ理由

≥99% ベースライン干渉を最小限に抑える必要がある、感度の高いクロマトグラフィーおよび分析ワークフロー向け。

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保管・配送

Store at 2-8°C Wet ice に出荷。正確な仕様については、ロット固有の COA をご確認ください。

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品質書類

SDS、COA、データシート、仕様書をダウンロードできます。ロット固有の COA はロット番号検索で入手可能です。

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文献的裏付け

クロマトグラフィー、有機合成、クロスカップリング反応に関する 0 件の査読済み論文で引用されています。

概要

SHP394 is an orally active, selective and allosteric inhibitor of SHP2 , with an IC 50 of 23 nM

In Vitro

SHP394 inhibits Caco-2 cells proliferation with the IC 50 of 297 nM. SHP394 exhibits antiproliferation activity against the Detroit-562 pharyngeal carcinoma cell line in vitro (IC 50 = 1.38 μM). SHP394 decreases p-ERK with an IC 50 of 18 nM KYSE520 cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

SHP394 (20-80 mg/kg; oral gavage; twice daily) dose-dependent reduces tumor volume . SHP394 (80 mg/kg; oral gavage; twice daily) causes tumor 34% regression and reduces mouse host bodyweight after dosing for 14 days . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Six-week old female athymic NU/NU mice were inoculated subcutaneously with Detroit-562 pharyngeal carcinoma cells . Dosage: 20, 40, and 80 mg/kg Administration: Oral gavage; twice daily Result: Demonstrated a clear dose-dependent reduction in tumor volume.

Form:Solid

IC50& Target:IC50: 23 nM (SHP2)

仕様

仕様と純度

≥99%

生化学的・生理学的メカニズム

SHP394 is an orally active, selective and allosteric inhibitor of SHP2 , with an IC 50 of 23 nM.

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

カノニカル・スマイル

CC1C(C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N

IUPAC Name

6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrimidin-4-one

InChIKey

QZHZIDHAIVAHMD-SMDDNHRTSA-N

INCHI

1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1

異性体SMILES

C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N

PubChem CID

124150499

分子量

470.51

ドキュメント

📋 安全データシート（SDS）

危険性、取扱い、保管、および規制遵守を網羅した包括的な文書。

<<<<<<< HEAD SDS をダウンロード → ======= SDS をダウンロード → >>>>>>> release248-p3

✅ 分析証明書（COA）

ロット固有の品質データ。ロット番号を入力して、正確な COA を取得してください。

COA を検索 →

📊 データシート

製品仕様と用途のクイックリファレンス概要。

データシートを見る →

🔬 仕様書

このグレードの完全な品質特性と合格基準。

仕様書を見る →

詳細データ

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - 分類 Thioethers
    - Subclass Aryl thioethers

Kingdom	Organic compounds
Superclass	Organosulfur compounds
分類	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Diarylthioethers
Alternative Parents	Azaspirodecane derivatives Polyhalopyridines Dialkylarylamines Pyrimidones Methylpyridines Aminopyrimidines and derivatives 2-halopyridines Piperidines Imidolactams Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Diarylthioether - Azaspirodecane - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Pyrimidone - Aminopyrimidine - Imidolactam - Pyrimidine - Pyridine - Piperidine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Tetrahydrofuran - Tertiary amine - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl 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

3 D構造

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レビュー

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溶解度	DMSO : 24 mg/mL (51.01 mM; Need ultrasonic)
分子量	470.500 g/mol
XLogP3	0.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	470.171 Da
Monoisotopic Mass	470.171 Da
Topological Polar Surface Area	135.000 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	812.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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	1