MN58b - Moligand™, ≥98% , CAS No.203192-01-2

CAS: 203192-01-2 Cat. No.: M412676 Molecular Weight: 640.49

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

MN58b is a selective inhibitor of choline kinase α (CHKα) and inhibits phosphocholine synthesis. MN58b induces apoptosis to reduce cell growth. MN58b also has antitumoral activity.

Specifications

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

MN58b is a selective inhibitor of choline kinase α (CHKα) and inhibits phosphocholine synthesis. MN58b induces apoptosis to reduce cell growth. MN58b also has antitumoral activity.

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™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)CCCCC3=CC=C(C=C3)C[N+]4=CC=C(C=C4)N(C)C.[Br-].[Br-]
• IUPAC Name: 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine;dibromide
• InChIKey: YLHINOUDZGYMNO-UHFFFAOYSA-L
• INCHI: 1S/C32H40N4.2BrH/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4;;/h9-24H,5-8,25-26H2,1-4H3;2*1H/q+2;;/p-2
• Isomeric SMILES: CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)CCCCC3=CC=C(C=C3)C[N+]4=CC=C(C=C4)N(C)C.[Br-].[Br-]
• Molecular Weight: 640.49
• Reaxy-Rn: 9244368
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9244368&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aminopyridines and derivatives Pyridinium derivatives Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Aminopyridine - Benzenoid - Pyridinium - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CHKA Tchem Choline kinase alpha (330 Activities)

Discover Target: CHKA

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

CCRF-CEM (65223 Activities)

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

HT-29 (80576 Activities)

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

HeLa (62764 Activities)

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

RS4-11 (1012 Activities)

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 640.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 640.16 Da
• Monoisotopic Mass: 638.162 Da
• Topological Polar Surface Area: 14.200 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 523.000
• 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: 3

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