PBTZ169 - ≥98% , FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase inhibitor, CAS No.1377239-83-2, FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase inhibitor

CAS: 1377239-83-2 Cat. No.: P413514 Formule: C₂₀H₂₃F₃N₄O₃S Poids moléculaire: 456.48 Numéro CE: 850-623-4 PubChem CID: 57331386

GRADE & PURITY ≥98%

Synonyms

MACOZINONE [WHO-DD] | HY-12903 | InChI=1/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H | BS-15317 | Macozinone | 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one | BDBM50515570 | PBTZ-169;PBTZ 169;Macozinone | YH65042

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

PBTZ169 PBTZ169 (macozinone), an antibiotic with antimycobacterial activity, is an irreversible inhibitor of DprE1 .

Specifications

Synonymes

MACOZINONE [WHO-DD] | HY-12903 | InChI=1/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H | BS-15317 | Macozinone | 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one | BDBM50515570 | PBTZ-169;PBTZ 169;Macozinone | YH65042

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

PBTZ169 (macozinone), an antibiotic with antimycobacterial activity, is an irreversible inhibitor of DprE1.

Conditions de stockage de stockage

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

FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase inhibitor

Pureté

≥98%

Propriétés du produit

ALogP

4.7

Noms et identifiants

Pubchem Sid

488201816

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201816

Sourires canoniques

C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]

IUPAC Name

2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

InChIKey

BJDZBXGJNBMCAV-UHFFFAOYSA-N

INCHI

1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2

Isomères SMILES

C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]

PubChem CID

57331386

Poids moléculaire

456.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzothiazines Dialkylarylamines Nitroaromatic compounds N-alkylpiperazines Benzenoids Heteroaromatic compounds Trialkylamines Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzothiazine - Nitroaromatic compound - Dialkylarylamine - N-alkylpiperazine - Benzenoid - Heteroaromatic compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic oxygen compound - Organic salt - Amine - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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Cibles associées (non humaines)

Pseudomonas aeruginosa (123386 Activities)

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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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Mycobacterium tuberculosis (203094 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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Vero (26788 Activities)

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dprE1 FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase (13 Activities)

Discover Target: dprE1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 5 mg/mL (10.95 mM); Ethanol: 4 mg/mL (8.76 mM); Water: Insoluble
• Poids moléculaire: 456.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 456.144 Da
• Monoisotopic Mass: 456.144 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 715.000
• 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

Foire aux 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 1377239-83-2, the molecular formula is C20H23F3N4O3S, and the molecular weight is 456.48 g/mol. InChIKey BJDZBXGJNBMCAV-UHFFFAOYSA-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.