Pizotifen Malate - ≥99% , CAS No.5189-11-7

CAS: 5189-11-7 Cat. No.: P129438 Molecular Weight: 429.53 EC Number: 225-970-4

GRADE & PURITY ≥99%

Synonyms

D08397 | HMS2093G20 | Malic acid, compound with 4-(9,10-dihydro-4H-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methylpiperidine (1:1) | Mosegor | UNII-99O99YVR4C | BC-105 (malate);Pizotyline (malate) | NSC 758899 | Pizotifen hydrogen malate | Pizotifen

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Pizotifen Malate is a benzocycloheptane based agent used for recurrent migraine headaches.
An antagonist of muscarinic receptors.

Specifications

Synonyms

D08397 | HMS2093G20 | Malic acid, compound with 4-(9, 10-dihydro-4H-benzo(4, 5)cyclohepta(1, 2-b)thien-4-ylidene)-1-methylpiperidine (1:1) | Mosegor | UNII-99O99YVR4C | BC-105 (malate);Pizotyline (malate) | NSC 758899 | Pizotifen hydrogen malate | Pizotifen

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Pizotifen malate, a derivative of benzocycloheptathiophene, is a tricyclic compound found to be a potent inhibitor of SR-2 receptor activity. In addition, it has been found to display vasoconstrictor activity in vivo. Studies on mice suggest that Pizotife

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1.C(C(C(=O)O)O)C(=O)O
• IUPAC Name: 2-hydroxybutanedioic acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
• InChIKey: IWAWCPZVTXCFKD-UHFFFAOYSA-N
• INCHI: 1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
• Isomeric SMILES: CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1.C(C(C(=O)O)O)C(=O)O
• Molecular Weight: 429.53
• Reaxy-Rn: 6763530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6763530&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Cycloheptathiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptathiophenes
• Alternative Parents: Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Alpha hydroxy acids and derivatives Benzenoids Piperidines Dicarboxylic acids and derivatives Fatty acids and conjugates Thiophenes Heteroaromatic compounds Secondary alcohols Trialkylamines Carboxylic acids Azacyclic compounds Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Cycloheptathiophene - Beta-hydroxy acid - Short-chain hydroxy acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Piperidine - Fatty acid - Benzenoid - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom.
• External Descriptors: malate salt

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)

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

Discover Target: ALOX15B

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (3 mg/ml), and DMSO (30 mg/ml).
• Melt Point(°C): 365-366.8 °C
• Molecular Weight: 429.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 429.161 Da
• Monoisotopic Mass: 429.161 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 535.000
• 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

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