Fexinidazole - 10mM in DMSO , Cytotoxic, CAS No.59729-37-2, Cytotoxic

CAS: 59729-37-2 Cat. No.: F424971 Peso molecular: 279.31 Número EC: 682-380-3

GRADE & PURITY 10mM in DMSO

Synonyms

Fexinidazole|59729-37-2|1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole|Fexinidazol|Fexinidazolum|Hoe-239|HOE 239|UNII-306ERL82IR|306ERL82IR|1-Methyl-2-((p-(methylthio)phenoxy)methyl)-5-nitroimidazole|1-methyl-2-[(4-methylsulfanylphenoxy)m

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Fexinidazole Fexinidazole (HOE-239, Fexinidazole Winthrop) is a 5-nitroimidazole derivative. Fexinidazole is a DNA synthesis inhibitor and the only, all-oral agent for Human African Trypanosomiasis(HAT or sleeping sickness).

Targets

DNA synthesis

Specifications

Sinónimos

Fexinidazole | 59729-37-2 | 1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole | Fexinidazol | Fexinidazolum | Hoe-239 | HOE 239 | UNII-306ERL82IR | 306ERL82IR | 1-Methyl-2-((p-(methylthio)phenoxy)methyl)-5-nitroimidazole | 1-methyl-2-[(4-methylsulfanylphenoxy)m

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Fexinidazole (HOE-239, Fexinidazole Winthrop) is a 5-nitroimidazole derivative. Fexinidazole is a DNA synthesis inhibitor and the only, all-oral agent for Human African Trypanosomiasis(HAT or sleeping sickness).

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Mecanismo de acción

Cytotoxic

Propiedades del producto

• ALogP: 2.244
• hba_count: 2
• Enlace rotable: 5

Nombres e identificadores

• Sonrisas canónicas: CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]
• IUPAC Name: 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole
• InChIKey: MIWWSGDADVMLTG-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3
• Isómeros SMILES: CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]
• Peso molecular: 279.31
• Reaxy-Rn: 891811
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=891811&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Nitroimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: Thiophenol ethers 1,2,5-trisubstituted imidazoles Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Alkylarylthioethers N-substituted imidazoles Heteroaromatic compounds Organic oxoazanium compounds Sulfenyl compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,5-trisubstituted-imidazole - Phenoxy compound - Aryl thioether - Nitroaromatic compound - Nitroimidazole - Phenol ether - Trisubstituted imidazole - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Ether - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro group.
• 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

Objetivos asociados (humanos)

THP-1 (11052 Activities)

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

HepG2 (196354 Activities)

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Leishmania infantum (5912 Activities)

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Trypanosoma brucei (78846 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Leishmania donovani (89745 Activities)

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Trypanosoma cruzi (99888 Activities)

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Mus musculus (284745 Activities)

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Trypanosoma brucei gambiense (523 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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L6 (7924 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Blood (6 Activities)

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Plasma (328 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 56
• DMSO (mM) Solubilidad máxima: 200.494074684043
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 279.320 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 279.068 Da
• Monoisotopic Mass: 279.068 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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