Fexinidazole - ≥99% , Cytotoxic, CAS No.59729-37-2, Cytotoxic

CAS: 59729-37-2 Cat. No.: F412787 Peso molecular: 279.31 Número EC: 682-380-3

GRADE & PURITY ≥99%

Synonyms

MFCD00866607 | SMR004701311 | 1-Methyl-2-((p-(methylthio)phenoxy)methyl)-5-nitroimidazole | Fexinidazole (USAN/INN) | SB16940 | BCP07460 | FEXINIDAZOLE [ORANGE BOOK] | Fexinidazol | 306ERL82IR | 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

MFCD00866607 | SMR004701311 | 1-Methyl-2-((p-(methylthio)phenoxy)methyl)-5-nitroimidazole | Fexinidazole (USAN/INN) | SB16940 | BCP07460 | FEXINIDAZOLE [ORANGE BOOK] | Fexinidazol | 306ERL82IR | 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazol

Especificaciones y pureza

≥99%

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 -20°C

Enviado en

Ice chest + Ice pads

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

Mecanismo de acción

Cytotoxic

Pureza

≥99%

Propiedades del producto

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

Nombres e identificadores

• Pubchem Sid: 504754308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754308
• 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)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

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)

Explore this target

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

Trypanosoma brucei (78846 Activities)

Explore this target

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

Trypanosoma brucei brucei (13300 Activities)

Explore this target

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

Leishmania donovani (89745 Activities)

Explore this target

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

Trypanosoma cruzi (99888 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

Trypanosoma brucei gambiense (523 Activities)

Explore this target

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

Trypanosoma brucei rhodesiense (7991 Activities)

Explore this target

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

L6 (7924 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Blood (6 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 56 mg/mL (200.49 mM); Water: Insoluble; Ethanol: Insoluble
• 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