Methiothepin mesylate salt - ≥98% , CAS No.74611-28-2

CAS: 74611-28-2 Cat. No.: M335873 Molecular Weight: 452.65

GRADE & PURITY ≥98%

Synonyms

AKOS026750379 | HMS2236E08 | ZCA61128 | Methiothepin mesylate salt | Methiothepinmesylate | Metitepine mesylate | M-149 | MS-28239 | LP00804 | Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, methanesulfonate (1:1) | Methio

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Metitipine belongs to a new type of dibenzothiophene. Metiapine has psychoinhibitory activity.
Application
Methionine mesylate has been used to explore the relationship between circulating cells and ecological nics. It has also been used for in vivo bioassays of 5-hydroxytryptamine (5-HT) and antagonists, as well as in vivo antagonist and lipopolysaccharide stimulation.

Specifications

Synonyms

AKOS026750379 | HMS2236E08 | ZCA61128 | Methiothepin mesylate salt | Methiothepinmesylate | Metitepine mesylate | M-149 | MS-28239 | LP00804 | Piperazine, 1-[10, 11-dihydro-8-(methylthio)dibenzo[b, f]thiepin-10-yl]-4-methyl-, methanesulfonate (1:1) | Methio

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Biochemical/Physiological effects: Metitiapine mesylate is a 5-HT1, 5-HT6, and 5-HT75-hydroxytryptamine receptor antagonist that can block the autoreceptor of 5-hydroxytryptamine.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O
• IUPAC Name: methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
• InChIKey: CZMDZGZYKOGLJY-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
• Isomeric SMILES: CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O
• WGK Germany: 3
• Molecular Weight: 452.65
• Reaxy-Rn: 4637023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4637023&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiepins
      • Subclass Dibenzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiepins
• Subclass: Dibenzothiepins
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiepins
• Alternative Parents: Diarylthioethers Thiophenol ethers N-methylpiperazines Aralkylamines Alkylarylthioethers Sulfonyls Organosulfonic acids Methanesulfonates Alkanesulfonic acids Trialkylamines Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dibenzothiepin - Diarylthioether - Thiophenol ether - Aryl thioether - Aralkylamine - Alkylarylthioether - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Methanesulfonate - Organic sulfonic acid or derivatives - Alkanesulfonic acid - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Azacycle - Sulfenyl compound - Thioether - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine 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)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

Discover Target: HTR1A

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

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

Discover Target: HTR1A

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

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

Discover Target: HTR2A

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

KCNH2 Tclin HERG (29587 Activities)

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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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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

HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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

UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 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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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)

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Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

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Plasmodium falciparum (966862 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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

FTL Ferritin light chain (43324 Activities)

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nfo Endonuclease 4 (425 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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LMP1 Latent membrane protein 1 (726 Activities)

Discover Target: LMP1

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water: 13 mg/mL
• Sensitivity: Moisture sensitive
• Melt Point(°C): 188-190° C
• Molecular Weight: 452.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 452.126 Da
• Monoisotopic Mass: 452.126 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 503.000
• 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: 2

XLogP3