N-desmetilclozapina - Moligand™, ≥95% , Allosteric modulator of M 1 receptor, CAS No.6104-71-8, Allosteric modulator of M 1 receptor

CAS: 6104-71-8 Cat. No.: N298816 Peso molecular: 312.8 Número EC: 636-421-7

GRADE & PURITY Moligand™, ≥95%

Synonyms

BCP30683 | CAS_2820 | GTPL333 | UNII-1I9001LWY8 | BDBM50122054 | BRD-K10042277-001-04-3 | Desmethylclozapine | 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine | Q5264612 | NCGC00017240-06 | NCGC00024936-06 | AC-13127 | D5844 | NSC_2820 | SR-0100

Storage

Room temperature

Shipped In

Normal

Descripción general

Se ha descubierto que la N-Desmetilclozapina (NDMC), uno de los principales metabolitos de la clozapina, actúa como antagonista de la hidrólisis de fosfoinositidos estimulada por los receptores de serotonina. Se ha demostrado que la NDMC es un potente antagonista del SR-2C (también conocido como 5HT2C) y que actúa como agonista moderado del mAChR M1 (CHRM1) nativo de rata y recombinante humano. La N-desmetilclozapina es un activador de los D2DR y D3DR.
Un metabolito de la clozapina y neurotransmisor

Specifications

Sinónimos

BCP30683 | CAS_2820 | GTPL333 | UNII-1I9001LWY8 | BDBM50122054 | BRD-K10042277-001-04-3 | Desmethylclozapine | 3-chloro-6-piperazin-1-yl-11H-benzo[b][1, 4]benzodiazepine | Q5264612 | NCGC00017240-06 | NCGC00024936-06 | AC-13127 | D5844 | NSC_2820 | SR-0100

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

Metabolito principal de la clozapina; potente antagonista de los receptores de serotonina 5-HT2 y ligando de los receptores de serotonina 5-HT6 y 5-HT7 clonados. También es un potenciador alostérico de los receptores muscarínicos M1.Metabolito penetrante

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Moligand™

Tipo de acción

ALLOSTERIC MODULATOR

Mecanismo de acción

Allosteric modulator of M 1 receptor

Nota

Siempre que sea posible, prepare y utilice las soluciones el mismo día. Sin embargo, si necesita preparar soluciones madre con antelación, le recomendamos que almacene la solución como alícuotas en viales herméticamente cerrados a -20°C. Por lo general, podrán utilizarse durante un mes. Antes de su uso, y antes de abrir el vial, le recomendamos que deje que el producto se equilibre a temperatura ambiente durante al menos 1 hora. ¿Necesita más consejos sobre solubilidad, uso y manipulación? Visite nuestra página de preguntas frecuentes (FAQ) para obtener más información.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504773277
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773277
• Sonrisas canónicas: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
• IUPAC Name: 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
• InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-N
• INCHI: 1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
• Isómeros SMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
• WGK Alemania: 3
• Peso molecular: 312.8
• Reaxy-Rn: 762289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=762289&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: 1,4-benzodiazepines Piperazines Imidolactams Benzenoids Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboxamidines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - 1,4-benzodiazepine - Aryl chloride - Aryl halide - 1,4-diazinane - Imidolactam - Piperazine - Benzenoid - Amidine - Carboxylic acid amidine - Secondary aliphatic amine - Azacycle - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organopnictogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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: organochlorine compound - piperazines - dibenzodiazepine

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

Objetivos asociados (humanos)

DRD1 Tclin D(1A) dopamine receptor (1 Activities)

Discover Target: DRD1

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

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (1 Activities)

Discover Target: CHRM5

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

Discover Target: CHRM3

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (5 Activities)

Discover Target: CHRM1

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (4 Activities)

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

VDR Tclin Vitamin D receptor (26531 Activities)

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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

KCNH2 Tclin HERG (29587 Activities)

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

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

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

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

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

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

Homo sapiens (32628 Activities)

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SH-SY5Y (11521 Activities)

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HEK293 (82097 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

UGT1A8 Tbio UDP-glucuronosyltransferase 1-8 (233 Activities)

Discover Target: UGT1A8

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

UGT1A3 Tbio UDP-glucuronosyltransferase 1-3 (217 Activities)

Discover Target: UGT1A3

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Saccharomyces cerevisiae (19171 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Brain (1 Activities)

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Plasma (328 Activities)

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Cerebrospinal fluid (288 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

Liver microsome (341 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in ethanol (25 mg/ml), DMSO (>44 mg/ml), chloroform, and methanol.
• Índice de refracción: 1.71
• Punto de ebullición (°C): 502.55 °C
• Punto de fusión (°C): 183-184°C
• Peso molecular: 312.800 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 312.114 Da
• Monoisotopic Mass: 312.114 Da
• Topological Polar Surface Area: 39.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• 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