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

CAS: 1340593-59-0 Cat. No.: O647411 Formule: C₂₃H₁₆F₇N₅O₂ Poids moléculaire: 527.39 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Mécanisme d'action

Lanosterol 14-alpha demethylase inhibitor

Pureté

≥99%

Propriétés du produit

ALogP

4.2

Noms et identifiants

Pubchem Sid

528766515

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528766515

Sourires canoniques

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

Isomères 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

CAS alternatif

1340593-59-0

Termes d'entrée MeSH

VT-1161

Poids moléculaire

527.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Cibles associées (humaines)

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)

Explore this target

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

HEK293 (82097 Activities)

Explore this target

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

Cibles associées (non humaines)

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)

Explore this target

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

Klebsiella pneumoniae (43867 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Acinetobacter baumannii (41033 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

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

Trichophyton rubrum (3646 Activities)

Explore this target

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)

Explore this target

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

Liver microsome (341 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 250 mg/mL (474.03 mM; Need ultrasonic)
• Sensibilité: Light Sensitive
• Poids moléculaire: 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