Bz 423 - Moligand™, ≥98%(HPLC) , CAS No.216691-95-1

CAS: 216691-95-1 Cat. No.: B287874 分子式: C₂₇H₂₁ClN₂O₂ 分子量: 440.92

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)- (9CI) | 7-Chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)-2H-1,4-benzodiazepin-2-one | BZ-48 | MS-27931 | 2H-1,4-benzodiazepin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)- (9CI) | 7-Chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)-2H-1,4-benzodiazepin-2-one | BZ-48 | MS-27931 | 2H-1,4-benzodiazepin

仕様と純度

Moligand™, ≥98%(HPLC)

生化学的・生理学的メカニズム

ATP synthase inhibitor (IC50~5μM). Binds the oligomycin sensitivity conferring protein (OSCP) component of mitochondrial F1F0-ATPasein vitroresulting in generation of superoxide and apoptosis. Kills primary B and T cell in micein vivo. Suppresses autoimmu

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

ACTIVATOR

純度

≥98%(HPLC)

名前と識別子

カノニカル・スマイル

CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)CC3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)O

IUPAC Name

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one

InChIKey

HIJCSNHREFFOML-UHFFFAOYSA-N

INCHI

1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3

異性体SMILES

CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)CC3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)O

分子量

440.92

Reaxy-Rn

9518999

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9518999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Naphthalenes Alpha amino acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Aryl chlorides Tertiary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Naphthalene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Ketimine - Lactam - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organic oxygen compound - Imine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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）

Ramos (1218 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: 44.09, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 44.09, Max Conc. mM: 100
• 分子量: 440.900 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 440.129 Da
• Monoisotopic Mass: 440.129 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 704.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1