GRADE & PURITY ≥98%

Synonyms

AC-35876 | N-{(1s,2r)-2-Hydroxy-1-[(Hydroxyamino)carbonyl]propyl}-4-{[4-(Morpholin-4-Ylmethyl)phenyl]ethynyl}benzamide | AKOS027282663 | N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide | DTXSID

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

AC-35876 | N-{(1s, 2r)-2-Hydroxy-1-[(Hydroxyamino)carbonyl]propyl}-4-{[4-(Morpholin-4-Ylmethyl)phenyl]ethynyl}benzamide | AKOS027282663 | N-[(2S, 3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide | DTXSID

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

CHIR-090 is a potent, tight-binding inhibitor against LpxC, the zinc-dependent UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase essential for gram negative bacteria lipid A biosynthesis (98% inhibition of E. coli & A. aeolicus LpxC by 0.5 μg

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504766536
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766536
• Sonrisas canónicas: CC(C(C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
• InChIKey: FQYBTYFKOHPWQT-VGSWGCGISA-N
• INCHI: 1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
• Isómeros SMILES: C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
• Peso molecular: 437.49
• Reaxy-Rn: 28515997
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28515997&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Morpholines Trialkylamines Secondary carboxylic acid amides Secondary alcohols Hydroxamic acids Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - Amino acid or derivatives - Hydroxamic acid - Carboxamide group - Tertiary aliphatic amine - Secondary alcohol - Secondary carboxylic acid amide - Tertiary amine - Dialkyl ether - Organoheterocyclic compound - Ether - Oxacycle - Azacycle - Carboxylic acid derivative - Alcohol - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

Objetivos asociados (no humanos)

lpxC UDP-3-O-acyl-GlcNAc deacetylase (700 Activities)

Discover Target: lpxC

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

Mmp13 Matrix metalloproteinase 13 (19 Activities)

Discover Target: Mmp13

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

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Burkholderia cepacia (649 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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Salmonella typhimurium (15756 Activities)

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

Vibrio cholerae (1211 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Citrobacter freundii (1864 Activities)

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Klebsiella aerogenes (4963 Activities)

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

Escherichia coli (133304 Activities)

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

lpxC UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (12 Activities)

Discover Target: lpxC

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

lpxC UDP-3-O-acyl-N-acetylglucosamine deacetylase (27 Activities)

Discover Target: lpxC

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

Burkholderia cenocepacia (164 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: ≥21.85 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
• Peso molecular: 437.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 437.195 Da
• Monoisotopic Mass: 437.195 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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