LED209 - Moligand™, ≥98% , CAS No.245342-14-7

CAS: 245342-14-7 Cat. No.: L349122 分子式: C₁₉H₁₇N₃O₂S₂ 分子量: 383.49

GRADE & PURITY Moligand™, ≥98%

Synonyms

LED-209;LED 209 | AC-35928 | SCHEMBL3396831 | C74263 | Benzenesulphonamide, N-phenyl-4-(((phenylamino)thioxomethyl)amino)- | FT-0717959 | BS-16236 | 1-phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea | 1-Phenyl-3-(4-(phenylsulfamoyl)phenyl)thiourea | LED209 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Bacterial pathogens require the conserved membrane histidine sensor kinase (QseC) to detect both host-derived adrenergic signals and the bacterial autoinducer-3 (AI-3), thus activating a signaling cascade that induces virulence gene expression. LED209 is a potent QseC inhibitor that blocks both norepinephrine- and epinephrine-triggered QseC-dependent virulence gene expression at 5 pM in vitro. While LED209 inhibits virulence of enterohemorrhagic E. coli, S. typhimurium, and F. tularensis, it does not inhibit pathogen growth, a highly desirable feature of antimicrobial agents to prevent drug resistance.

Specifications

同義語

LED-209;LED 209 | AC-35928 | SCHEMBL3396831 | C74263 | Benzenesulphonamide, N-phenyl-4-(((phenylamino)thioxomethyl)amino)- | FT-0717959 | BS-16236 | 1-phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea | 1-Phenyl-3-(4-(phenylsulfamoyl)phenyl)thiourea | LED209 |

仕様と純度

Moligand™, ≥98%

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。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

製品の性質

• pKa: pKa: 8.78 (Predicted)

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3
• IUPAC Name: 1-phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
• InChIKey: HNDRSTUKPCLQLT-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O2S2/c23-26(24,22-17-9-5-2-6-10-17)18-13-11-16(12-14-18)21-19(25)20-15-7-3-1-4-8-15/h1-14,22H,(H2,20,21,25)
• 異性体SMILES: C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3
• 分子量: 383.49
• Reaxy-Rn: 26118904
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26118904&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: N-phenylthioureas Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Thioureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - N-phenylthiourea - Sulfanilide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Thiourea - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

関連ターゲット（人間）

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)

Discover Target: ADRB3

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

HEK293 (82097 Activities)

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関連ターゲット（非人間）

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Salmonella typhimurium (15756 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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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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Francisella tularensis subsp. tularensis SCHU S4 (16 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in ethanol (~0.15 mg/ml), DMSO (~20 mg/ml), and DMF (~20 mg/ml).
• 屈折率: n20D1.74 (Predicted)
• 沸点（°C）: ~549.4° C at 760 mmHg (Predicted)
• 融点（°C）: 237.34° C (Predicted)
• 分子量: 383.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 383.076 Da
• Monoisotopic Mass: 383.076 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 542.000
• 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