NS 1738 - Moligand™, ≥98% , Channel blocker of nicotinic acetylcholine receptor α3 subunit;Channel blocker of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit, CAS No.501684-93-1, Channel blocker of nicotinic acetylcholine receptor α3 subunit;Channel blocker of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

CAS: 501684-93-1 Cat. No.: N288205 分子式: C₁₄H₉Cl₂F₃N₂O₂ 分子量: 365.13 EC番号: 803-753-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(5-chloro-2-hydroxyphenyl)-3-(2-chloro-5-(trifluoromethyl)phenyl)urea | 9822RX831L | 3-(5-chloro-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]urea | GTPL4000 | BDBM50374401 | N-(5-CHLORO-2-HYDROXYPHENYL)-N'-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

1-(5-chloro-2-hydroxyphenyl)-3-(2-chloro-5-(trifluoromethyl)phenyl)urea | 9822RX831L | 3-(5-chloro-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]urea | GTPL4000 | BDBM50374401 | N-(5-CHLORO-2-HYDROXYPHENYL)-N'-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Selective positive allosteric modulator ofα7 nicotinic acetylcholine receptors. Exhibits no substantial activity forα4β2,α3β3 andα1-containing receptors. Displays cognitive-enhancing propertiesin vivo.

保管条件

Protected from light,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

ALLOSTERIC MODULATOR, CHANNEL BLOCKER

作用メカニズム

Channel blocker of nicotinic acetylcholine receptor α3 subunit;Channel blocker of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

純度

≥98%

名前と識別子

パブケム・シド

528766310

カノニカル・スマイル

C1=CC(=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=CC(=C2)Cl)O)Cl

IUPAC Name

1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

InChIKey

OUDXRNQPVSMGDW-UHFFFAOYSA-N

INCHI

1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)

異性体SMILES

C1=CC(=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=CC(=C2)Cl)O)Cl

分子量

365.13

Reaxy-Rn

11166768

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11166768&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Trifluoromethylbenzenes P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Ureas Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - N-phenylurea - 4-halophenol - 4-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Urea - Carbonic acid derivative - Alkyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

関連ターゲット（人間）

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (2 Activities)

Discover Target: CHRNA7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA3 Tclin Neuronal acetylcholine receptor subunit alpha-3 (0 Activities)

Discover Target: CHRNA3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA4 Tclin Neuronal acetylcholine receptor subunit alpha-4 (0 Activities)

Discover Target: CHRNA4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

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

関連ターゲット（非人間）

Rattus norvegicus (775804 Activities)

Explore this target

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: Solvent:DMSO, Max Conc. mg/mL: 36.51, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 36.51, Max Conc. mM: 100
• 感度: light sensitive
• 分子量: 365.100 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 363.999 Da
• Monoisotopic Mass: 363.999 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• 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