Quilseconazole - ≥98% , CAS No.1340593-70-5

CAS: 1340593-70-5 Cat. No.: Q647410 Formula: C₂₂H₁₄F₇N₅O₂ Molecular Weight: 513.37 PubChem CID: 91886002

GRADE & PURITY ≥98%

Synonyms

1340593-70-5 | 2-PYRIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.,.BETA.-DIFLUORO-.ALPHA.-(1H-TETRAZOL-1-YLMETHYL)-5-(4-(TRIFLUOROMETHOXY)PHENYL)-, (.ALPHA.R)- | NCEHACHJIXJSPD-FQEVSTJZSA-N | QUILSECONAZOLE [WHO-DD] | GLXC-25140 | 7WJ1XH4Z6A | HY-1090

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Quilseconazole (VT-1129) is a potent, orally active fungal Cyp51 (lanosterol 14-α-demethylase) inhibitor, binds tightly to cryptococcal CYP51 , but weakly inhibits humans CYP450 enzymes

Form:Solid

IC50& Target:CYP51

Specifications

Synonyms

1340593-70-5 | 2-PYRIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.,.BETA.-DIFLUORO-.ALPHA.-(1H-TETRAZOL-1-YLMETHYL)-5-(4-(TRIFLUOROMETHOXY)PHENYL)-, (.ALPHA.R)- | NCEHACHJIXJSPD-FQEVSTJZSA-N | QUILSECONAZOLE [WHO-DD] | GLXC-25140 | 7WJ1XH4Z6A | HY-1090

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Quilseconazole (VT-1129) is a potent, orally active fungal Cyp51 (lanosterol 14-α-demethylase) inhibitor, binds tightly to cryptococcal CYP51 , but weakly inhibits humans CYP450 enzymes.

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%

Names and Identifiers

Canonical Smiles

C1=CC(=CC=C1C2=CN=C(C=C2)C(C(CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OC(F)(F)F

IUPAC Name

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]propan-2-ol

InChIKey

NCEHACHJIXJSPD-FQEVSTJZSA-N

INCHI

1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2/t20-/m0/s1

Isomeric SMILES

C1=CC(=CC=C1C2=CN=C(C=C2)C([C@](CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OC(F)(F)F

Alternate CAS

1340593-70-5

PubChem CID

91886002

MeSH Entry Terms

VT-1129

Molecular Weight

513.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenoxy compounds Phenol ethers Fluorobenzenes Aryl fluorides Tetrazoles Tertiary alcohols Heteroaromatic compounds Trihalomethanes Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Phenoxy compound - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Tetrazole - Tertiary alcohol - Trihalomethane - Fluorohydrin - Halohydrin - Azacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Cryptococcus neoformans (21258 Activities)

Explore this target

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

Candida albicans (78123 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (194.79 mM; Need ultrasonic)
• Molecular Weight: 513.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 513.104 Da
• Monoisotopic Mass: 513.104 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 727.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1340593-70-5, the molecular formula is C22H14F7N5O2, and the molecular weight is 513.37 g/mol. InChIKey NCEHACHJIXJSPD-FQEVSTJZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.