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

CAS: 1699750-95-2 Cat. No.: E413664 Formule: C₂₅H₂₈Cl₂N₄O₃ Poids moléculaire: 503.42

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Propriétés du produit

ALogP

4.911

hba_count

4

Nombre de HBD

1

Liaison rotative

10

Noms et identifiants

Pubchem Sid

504772648

Pubchem Sid Url

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

Sourires canoniques

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+

Isomères SMILES

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

Poids moléculaire

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
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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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STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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A-375 (9258 Activities)

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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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Cibles associées (non humaines)

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

Norwalk virus (1 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (198.64 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 198.641293552104
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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