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

CAS: 1699750-95-2 Cat. No.: E413664 Molecular Weight: 503.42

GRADE & PURITY ≥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

Overview

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

Specifications

Synonyms

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: 4.911
• hba_count: 4
• HBD Count: 1
• Rotatable Bond: 10

Names and Identifiers

• Pubchem Sid: 504772648
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772648
• Canonical Smiles: 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+
• Isomeric SMILES: CCCC(C1=CC=C(C=C1)OCCN2CCOCC2)NC(=O)/C(=C/C3=C(C=CC(=N3)Cl)Cl)/C#N
• Molecular Weight: 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
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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

A-375 (9258 Activities)

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

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

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

A375/R (12 Activities)

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

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

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

NCI-H929 (451 Activities)

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

MM1.S (1111 Activities)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

Sindbis virus (1599 Activities)

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

La Crosse virus (130 Activities)

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

Murine norovirus (30 Activities)

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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (198.64 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 198.641293552104
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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