Neticonazole - ≥99% , CAS No.130726-68-0

CAS: 130726-68-0 Cat. No.: N413224 Molecular Weight: 302.43 PubChem CID: 5282433

GRADE & PURITY ≥99%

Synonyms

1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole | CHEBI:135281 | CAS-130726-68-0 | Neticonazole [INN] | DTXCID5031422 | NETICONAZOLE [WHO-DD] | starbld0000898 | (E)-1-(2-(Methylthio)-1-(o-(pentyloxy)phenyl)vinyl)imidazole | 1-[(E)-2-methy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Neticonazole Neticonazole (SS717) is a selecvie inhibitor of exosome biogenesis and secretion. Neticonazole exhibits Neticonazole antifungal and antitumor activity.

Targets

exosome

Specifications

Synonyms

1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole | CHEBI:135281 | CAS-130726-68-0 | Neticonazole [INN] | DTXCID5031422 | NETICONAZOLE [WHO-DD] | starbld0000898 | (E)-1-(2-(Methylthio)-1-(o-(pentyloxy)phenyl)vinyl)imidazole | 1-[(E)-2-methy

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Neticonazole (SS717) is a selecvie inhibitor of exosome biogenesis and secretion. Neticonazole exhibits Neticonazole antifungal and antitumor activity.

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

≥99%

Product Properties

• ALogP: 3.456
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 504763428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763428
• Canonical Smiles: CCCCCOC1=CC=CC=C1C(=CSC)N2C=CN=C2
• IUPAC Name: 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole
• InChIKey: VWOIKFDZQQLJBJ-DTQAZKPQSA-N
• INCHI: 1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
• Isomeric SMILES: CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2
• PubChem CID: 5282433
• Molecular Weight: 302.43

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: Styrenes Phenoxy compounds Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Thioenol ethers Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Thioenolether - Ether - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 60 mg/mL (198.39 mM); Water: 60 mg/mL (198.39 mM); Ethanol: 60 mg/mL (198.39 mM)
• DMSO(mg / mL) Max Solubility: 60
• DMSO(mM) Max Solubility: 198.393016565817
• Water(mg / mL) Max Solubility: 60
• Water(mM) Max Solubility: 198.393016565817
• Molecular Weight: 302.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 302.145 Da
• Monoisotopic Mass: 302.145 Da
• Topological Polar Surface Area: 52.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1