ネス 0327 - ≥98%以上(HPLC) , CAS No.494844-07-4

CAS: 494844-07-4 Cat. No.: N287522 分子式: C₂₄H₂₃Cl₃N₄O 分子量: 489.82

GRADE & PURITY ≥98%(HPLC)

Synonyms

HY-117139 | 8-Chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydro-N-1-piperidinyl-benzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide | Benzo(6,7)cyclohepta(1,2-C)pyrazole-3-carboxamide, 8-chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydro-N-1-piperidinyl- | SCH

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

NESS 0327は、カンナビノイドCB1受容体に対して高い選択性を有するカンナビノイド拮抗薬である。NESS 0327はCB1受容体に対して60,000倍以上の選択性を有する。

Specifications

同義語

HY-117139 | 8-Chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydro-N-1-piperidinyl-benzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide | Benzo(6,7)cyclohepta(1,2-C)pyrazole-3-carboxamide, 8-chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydro-N-1-piperidinyl- | SCH

仕様と純度

≥98%以上(HPLC)

生化学的・生理学的メカニズム

超高親和性かつ選択的なCB1受容体拮抗薬（Ki= 350 fM）。CB2受容体よりもCB1受容体に対して60倍以上の選択性を示す。マウス単離精管における電気的誘発収縮に対するWIN 55,212-2の抑制作用に拮抗する。アルス

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

アクションタイプ

ANTAGONIST

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 528766262
• カノニカル・スマイル: C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl
• IUPAC Name: 12-chloro-3-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
• InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N
• INCHI: 1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
• 異性体SMILES: C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl
• 分子量: 489.82
• Reaxy-Rn: 9236832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9236832&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazole-5-carboxamides Dichlorobenzenes Piperidines Aryl chlorides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-5-carboxamide - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Heteroaromatic compound - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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）

CNR1 Tclin Cannabinoid receptor 1 (3 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid receptor 2 (4 Activities)

Discover Target: CNR2

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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: 9.8, Max Conc. mM: 20
• 分子量: 489.800 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 488.094 Da
• Monoisotopic Mass: 488.094 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 663.000
• 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