MKT 077 - ≥98%(HPLC) , CAS No.147366-41-4

CAS: 147366-41-4 Cat. No.: M288520 Molecular Weight: 432

GRADE & PURITY ≥98%(HPLC)

Synonyms

FJ-776 | Pyridinium, 1-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-, chloride (1:1) | Mkt 077 | 8PF5ZXI0JE | A12388 | EX-A3230 | HY-15096 | Pyridinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

product description：

MKT-077 (FJ-776) is a newly synthesized, highly water-soluble rhodacyanine dye that exhibits significant antitumor activity in a variety of model systems.

Specifications

Synonyms

FJ-776 | Pyridinium, 1-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-, chloride (1:1) | Mkt 077 | 8PF5ZXI0JE | A12388 | EX-A3230 | HY-15096 | Pyridinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Occupies mortalin-2 (mot-2), a member of the Hsp70 family, at its p53 binding site and enables p53 translocation to the nucleus. Selectively cytotoxic; causes growth arrest of cancer cells in culture. Also inhibits telomerase activity and cross-links F-ac

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764201
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764201
• Canonical Smiles: CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O.[Cl-]
• IUPAC Name: (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;chloride
• InChIKey: VSKYOTRJSLYFHX-UXJRWBAGSA-M
• INCHI: 1S/C21H22N3OS2.ClH/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21;/h6-14H,4-5H2,1-3H3;1H/q+1;/p-1/b21-19+
• Isomeric SMILES: CCN1/C(=C/C2=CC=CC=[N+]2CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O.[Cl-]
• WGK Germany: 3
• RTECS: UU4023332
• Molecular Weight: 432
• Reaxy-Rn: 11076267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11076267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Aryl thioethers Pyridinium derivatives Benzenoids Vinylogous amides Thiazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-thiazole - 1,2-benzothiazole - 1,3-benzothiazole - Aryl thioether - Pyridine - Pyridinium - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic salt - Organic oxygen compound - Organic chloride salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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)

TERT Tchem Telomerase reverse transcriptase (2428 Activities)

Discover Target: TERT

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

CX-1 (79 Activities)

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MCF7 (126967 Activities)

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NCI-H460 (60772 Activities)

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KB (17409 Activities)

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MDA-MB-231 (73002 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Leishmania donovani (89745 Activities)

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Mus musculus (284745 Activities)

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FM3A (1296 Activities)

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MEF (1005 Activities)

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L6 (7924 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 21.6, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 21.6, Max Conc. mM: 50
• Molecular Weight: 432.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 431.089 Da
• Monoisotopic Mass: 431.089 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 647.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

XLogP3