ClozapineN-Oxide - 10mM in DMSO , CAS No.34233-69-7

CAS: 34233-69-7 Cat. No.: C580348 Molecular Weight: 342.82 EC Number: 636-446-3

GRADE & PURITY 10mM in DMSO

Synonyms

N-Oxyclozapine | s4107 | UNII-MZA8BK588J | 1-[3-(dimethylamino) propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran carbonitrile | BC162765 | BDBM50279241 | 8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine | 8-Chloro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

N-Oxyclozapine | s4107 | UNII-MZA8BK588J | 1-[3-(dimethylamino) propyl]-1-(4-fluorophenyl)-1, 3-dihydro-5-isobenzofuran carbonitrile | BC162765 | BDBM50279241 | 8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b, e][1, 4]diazepine | 8-Chloro

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Synthetic ligand for human muscarinic engineered receptors, designer receptors activated by designer drugs (DREADD). Binds and activates hM3Dqand hM4DiDREADDsin vitroandin vivo. Metabolite ofclozapine. Shown to be a P-glycoprotein (P-gp) efflux pump subst

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-]
• IUPAC Name: 3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
• InChIKey: OGUCZBIQSYYWEF-UHFFFAOYSA-N
• INCHI: 1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
• Isomeric SMILES: C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-]
• WGK Germany: 3
• RTECS: HP1760000
• Molecular Weight: 342.82
• Reaxy-Rn: 7044724
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7044724&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass Dibenzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: 1,4-benzodiazepines N-methylpiperazines Aryl chlorides Benzenoids Imidolactams Trialkyl amine oxides Trisubstituted amine oxides and derivatives Secondary amines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Carboxamidines Hydrocarbon derivatives Organopnictogen compounds Organochlorides Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - 1,4-benzodiazepine - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Imidolactam - Piperazine - Benzenoid - Trialkyl amine oxide - Azacycle - Carboxylic acid amidine - Organic 1,3-dipolar compound - Secondary amine - Trisubstituted n-oxide - Amidine - N-oxide - Propargyl-type 1,3-dipolar organic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic zwitterion - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.
• 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Associated Targets(non-human)

Liver microsome (341 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: 6.86, Max Conc. mM: 20
• Melt Point(°C): 212-214℃
• Molecular Weight: 342.800 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 342.125 Da
• Monoisotopic Mass: 342.125 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 491.000
• 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