Oteseconazole - ≥99% , Lanosterol 14-alpha demethylase inhibitor, CAS No.1340593-59-0, Lanosterol 14-alpha demethylase inhibitor

CAS: 1340593-59-0 Cat. No.: O647411 Molecular Weight: 527.39 EC Number: 841-499-2

GRADE & PURITY ≥99%

Synonyms

CHEBI:188153 | Oteseconazole | 1340593-59-0 | 2-Pyridineethanol, alpha-(2,4-difluorophenyl)-beta,beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-, (alphaR)- | D87154 | VIVJOA | CAS-14639-25-9 | IDUYJRXRDSPPRC-NRFANRHFSA-N

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Oteseconazole (VT-1161) is an effective antifungal agent. Oteseconazole effectively binds to and inhibits cytochrome P45051 (CYP51) activity in Candida albicans (Kd ≤39 nM, MIC=0.002 μg/mL), but has no significant effect on human CYP51. Oteseconazole can also be used in the study of dermatophyton

Specifications

Synonyms

CHEBI:188153 | Oteseconazole | 1340593-59-0 | 2-Pyridineethanol, alpha-(2, 4-difluorophenyl)-beta, beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-[4-(2, 2, 2-trifluoroethoxy)phenyl]-, (alphaR)- | D87154 | VIVJOA | CAS-14639-25-9 | IDUYJRXRDSPPRC-NRFANRHFSA-N

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Oteseconazole (VT-1161) is an orally active anti-fungal agent, potently binds to and inhibits Candida albicans CYP51 ( K d , <39 nM), shows no obvious effect on human CYP51.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Lanosterol 14-alpha demethylase inhibitor

Purity

≥99%

Product Properties

• ALogP: 4.2

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)OCC(F)(F)F
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]propan-2-ol
• InChIKey: IDUYJRXRDSPPRC-NRFANRHFSA-N
• INCHI: 1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/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)OCC(F)(F)F
• Alternate CAS: 1340593-59-0
• MeSH Entry Terms: VT-1161
• Molecular Weight: 527.39

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 Alkyl aryl ethers Aryl fluorides Tetrazoles Tertiary alcohols Heteroaromatic compounds Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Tetrazole - Tertiary alcohol - Halohydrin - Fluorohydrin - Ether - Azacycle - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - 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)

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

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

Homo sapiens (32628 Activities)

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HEK293 (82097 Activities)

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

Associated Targets(non-human)

ERG11 Cytochrome P450 51 (617 Activities)

Discover Target: ERG11

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

Pseudomonas aeruginosa (123386 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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

Candida albicans (78123 Activities)

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

Trichophyton rubrum (3646 Activities)

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

cyp51 Lanosterol 14-alpha demethylase (36 Activities)

Discover Target: cyp51

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

Trichophyton mentagrophytes (4846 Activities)

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Liver microsome (341 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (474.03 mM; Need ultrasonic)
• Sensitivity: Light Sensitive
• Molecular Weight: 527.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 527.119 Da
• Monoisotopic Mass: 527.119 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 743.000
• 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