A-867744 - モリガンド™, ≥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.1000279-69-5, 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: 1000279-69-5 Cat. No.: A127582 分子式: C₂₀H₁₉ClN₂O₃S 分子量: 402.89

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-(5-(4-chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)benzenesulfonamide | 4-(5-(4-Chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)-benzenesulfonamide | GTPL3986 | Benzenesulfonamide, 4-(5-(4-chlorophenyl)-2-methyl-3-(1-oxopropyl)-1H-pyrrol-1-yl)- |

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

A-867744はα7 nAChRの陽性アロステリックモジュレーターである（X. laevis卵母細胞におけるヒトおよびラットのα7受容体ACh誘発電流に対するIC50値はそれぞれ0.98および1.12μM）。5-HT3A、α3β4、α4β2 nAChRには活性を示さない。

Specifications

同義語

4-(5-(4-chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)benzenesulfonamide | 4-(5-(4-Chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)-benzenesulfonamide | GTPL3986 | Benzenesulfonamide, 4-(5-(4-chlorophenyl)-2-methyl-3-(1-oxopropyl)-1H-pyrrol-1-yl)- |

仕様と純度

モリガンド™, ≥98

生化学的・生理学的メカニズム

α7nAChRの陽性アロステリックモジュレーター（ヒトおよびラットα7受容体ACh誘発電流に対するIC50値はそれぞれ0.98および1.12μM、inX. laevisoocytes）。5-HT3A, α3β4, α4β2 nAChRには活性を示さない。脳内浸透性。

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

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: 528762993
• カノニカル・スマイル: CCC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N)C
• IUPAC Name: 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
• InChIKey: ABACVOXFUHDKNZ-UHFFFAOYSA-N
• INCHI: 1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
• 異性体SMILES: CCC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N)C
• 分子量: 402.89
• Reaxy-Rn: 11835388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11835388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Aryl alkyl ketones Chlorobenzenes Organosulfonamides Aryl chlorides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-diphenylpyrrole - Benzenesulfonamide - Benzenesulfonyl group - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ketone - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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 (4 Activities)

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

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

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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)

KCNH2 Tclin HERG (29587 Activities)

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

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

Discover Target: CHRNA7

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Liver microsomes (16955 Activities)

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CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

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

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Hdac6 Histone deacetylase 6 (222 Activities)

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Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Rhesus monkey (3147 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Brain (1 Activities)

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Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

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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: Solvent:DMSO, Max Conc. mg/mL: 40.29, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 4.03, Max Conc. mM: 10 with gentle warming
• 分子量: 402.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 402.08 Da
• Monoisotopic Mass: 402.08 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 620.000
• 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