EOAI3402143 - ≥98% , CAS No.1699750-95-2

CAS: 1699750-95-2 Cat. No.: E413664 分子式: C₂₅H₂₈Cl₂N₄O₃ 分子量: 503.42

グレード＆純度 ≥98%

Synonyms

2-​Propenamide,2-​cyano-​3-​(3,​6-​dichloro-​2-​pyridinyl)​-​N-​[1-​[4-​[2-​(4-​morpholinyl)​ethoxy]​phenyl]​butyl]​-​,(2E)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

EOAI3402143 is a dose-dependent inhibitor ofUsp9x,Usp24andUsp5that increases tumor cellapoptosis, and fully blocks or regresses myeloma tumors in mice.

Targets

Usp9x ; Usp24 ; USP5

仕様

同義語

2-​Propenamide,2-​cyano-​3-​(3,​6-​dichloro-​2-​pyridinyl)​-​N-​[1-​[4-​[2-​(4-​morpholinyl)​ethoxy]​phenyl]​butyl]​-​,(2E)​-

仕様と純度

≥98%

生化学的・生理学的メカニズム

EOAI3402143 is a dose-dependent inhibitor of Usp9x, Usp24 and Usp5 that increases tumor cell apoptosis, and fully blocks or regresses myeloma tumors in mice.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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。

アクションタイプ

INHIBITOR

純度

≥98%

製品の性質

ALogP

4.911

hba_count

4

HBD数

1

回転可能な結合

10

名前と識別子

パブケム・シド

504772648

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772648

カノニカル・スマイル

CCCC(C1=CC=C(C=C1)OCCN2CCOCC2)NC(=O)C(=CC3=C(C=CC(=N3)Cl)Cl)C#N

IUPAC Name

(E)-2-cyano-3-(3,6-dichloropyridin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide

InChIKey

IIKVQQNZHGBYGQ-KNTRCKAVSA-N

INCHI

1S/C25H28Cl2N4O3/c1-2-3-22(30-25(32)19(17-28)16-23-21(26)8-9-24(27)29-23)18-4-6-20(7-5-18)34-15-12-31-10-13-33-14-11-31/h4-9,16,22H,2-3,10-15H2,1H3,(H,30,32)/b19-16+

異性体SMILES

CCCC(C1=CC=C(C=C1)OCCN2CCOCC2)NC(=O)/C(=C/C3=C(C=CC(=N3)Cl)Cl)/C#N

分子量

503.42

Reaxy-Rn

29704512

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29704512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Polyhalopyridines Phenoxy compounds 2-halopyridines Alkyl aryl ethers Aryl chlorides Morpholines Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Nitriles Azacyclic compounds Dialkyl ethers Organic oxides Carbonyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Polyhalopyridine - Alkyl aryl ether - 2-halopyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Morpholine - Oxazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic oxygen compound - Amine - Organic nitrogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

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USP5 Tchem Ubiquitin carboxyl-terminal hydrolase 5 (172 Activities)

Discover Target: USP5

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

USP9X Tbio Probable ubiquitin carboxyl-terminal hydrolase FAF-X (500 Activities)

Discover Target: USP9X

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A375/R (12 Activities)

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CD34-positive blood stem/progenitor cell (1 Activities)

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NCI-H929 (451 Activities)

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MM1.S (1111 Activities)

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関連ターゲット（非人間）

Mus musculus (284745 Activities)

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Sindbis virus (1599 Activities)

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La Crosse virus (130 Activities)

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Murine norovirus (30 Activities)

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Tulane virus (2 Activities)

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Norwalk virus (1 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (198.64 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 198.641293552104
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 503.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 502.154 Da
• Monoisotopic Mass: 502.154 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1