Febantel - ≥98% , CAS No.58306-30-2

CAS: 58306-30-2 Cat. No.: F133926 Formule: C₂₀H₂₂N₄O₆S Poids moléculaire: 446.48 Numéro CE: 261-205-0

GRADE & PURITY ≥98%

Synonyms

FEBANTEL FOR VETERINARY USE [EP MONOGRAPH] | Tox21_112782 | Carbamic acid, N,N'-[[2-[(2-methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]bis-, dimethyl ester | IDI1_000136 | Rintal (TN) | CHEBI:189104 | C75732 | FEBANTEL [MI] | Febantel for system

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

FEBANTEL FOR VETERINARY USE [EP MONOGRAPH] | Tox21_112782 | Carbamic acid, N,N'-[[2-[(2-methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]bis-, dimethyl ester | IDI1_000136 | Rintal (TN) | CHEBI:189104 | C75732 | FEBANTEL [MI] | Febantel for system

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488202919
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202919
• Sourires canoniques: COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC
• IUPAC Name: methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
• InChIKey: HMCCXLBXIJMERM-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
• Isomères SMILES: COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC
• WGK Allemagne: 3
• RTECS: FB3955000
• Poids moléculaire: 446.48
• Reaxy-Rn: 13258677
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13258677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Anilides Thiophenol ethers N-arylamides Methylcarbamates Guanidines Secondary carboxylic acid amides Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Dialkyl ethers Carboximidamides Carbonyl compounds Imines Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Anilide - Thiophenol ether - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Methylcarbamate - Carboxamide group - Guanidine - Carbonic acid derivative - Secondary carboxylic acid amide - Sulfenyl compound - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Carbonyl group - Imine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Cibles associées (humaines)

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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Cibles associées (non humaines)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water
• Point de fusion (°C): 130°C(lit.)
• Poids moléculaire: 446.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 446.126 Da
• Monoisotopic Mass: 446.126 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 621.000
• 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

Références

1. Shun Zhou, Liwei Xia, Jing Dong, Yongtao Liu, Qiuhong Yang, Ning Xu, Yibin Yang, Xiaohui Ai.  (2023)  Anthelmintic efficacy of febantel against a monogenean parasite, Gyrodactylus kobayashii.  VETERINARY PARASITOLOGY,      [PMID:] [10.1016/j.vetpar.2023.110058]