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

CAS: 216691-95-1 Cat. No.: B287874 Molecular Weight: 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

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

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ACTIVATOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)CC3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)O
• Molecular Weight: 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
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

Ramos (1218 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 44.09, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 44.09, Max Conc. mM: 100
• Molecular Weight: 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