Mequitazine - Moligand™, ≥98% , Histamine H1 receptor antagonist, CAS No.29216-28-2, Histamine H1 receptor antagonist

CAS: 29216-28-2 Cat. No.: M157977 Molecular Weight: 322.47 EC Number: 249-521-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

Metaplexan | Phenothiazine, 10-(3-quinuclidinylmethyl)- | 10-(quinuclidin-3-ylmethyl)phenothiazine;Mequitazine | BDBM430669 | L000704 | MEQUITAZINE [WHO-DD] | (R)-10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine | 10H-Phenothiazine, 10-(1-azabicyc

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Mequitazine is a potent, nonsedative and long-acting histamine H1 antagonist.

Specifications

Synonyms

Metaplexan | Phenothiazine, 10-(3-quinuclidinylmethyl)- | 10-(quinuclidin-3-ylmethyl)phenothiazine;Mequitazine | BDBM430669 | L000704 | MEQUITAZINE [WHO-DD] | (R)-10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine | 10H-Phenothiazine, 10-(1-azabicyc

Specifications & Purity

Moligand™, ≥98%

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

ANTAGONIST

Mechanism of action

Histamine H1 receptor antagonist

Purity

≥98%

Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53
• IUPAC Name: 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine
• InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
• INCHI: 1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
• Isomeric SMILES: C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53
• Molecular Weight: 322.47
• Reaxy-Rn: 1150945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1150945&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers Quinuclidines Piperidines Benzenoids 1,4-thiazines Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Quinuclidine - Tertiary aliphatic/aromatic amine - Piperidine - Para-thiazine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Thioether - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• External Descriptors: phenothiazines

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)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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MC3R Tchem Melanocortin receptor 3 (5659 Activities)

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Associated Targets(non-human)

Cckar Cholecystokinin A receptor (90 Activities)

Discover Target: Cckar

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Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

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Hdac6 Histone deacetylase 6 (222 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Vero (26788 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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SARS-CoV-2 (38078 Activities)

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Vero C1008 (1716 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Very soluble in Methanol; Soluble in Ethanol
• Sensitivity: light sensitive
• Melt Point(°C): 148 °C
• Molecular Weight: 322.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 322.15 Da
• Monoisotopic Mass: 322.15 Da
• Topological Polar Surface Area: 31.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 398.000
• 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