CHIR-090 - ≥98% , CAS No.728865-23-4

CAS: 728865-23-4 Cat. No.: C126954 分子式: C₂₄H₂₇N₃O₅ 分子量: 437.49

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

同義語

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• パブケム・シド: 504766536
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504766536
• カノニカル・スマイル: 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
• 異性体SMILES: C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

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Mmp13 Matrix metalloproteinase 13 (19 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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Escherichia coli (133304 Activities)

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

Discover Target: lpxC

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

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Burkholderia cenocepacia (164 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: ≥21.85 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
• 分子量: 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