ML00253764 - ≥99% , CAS No.681847-92-7

CAS: 681847-92-7 Cat. No.: M647753 Molecular Weight: 413.7

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ML00253764 is a selective melanocortin receptor 4 ( MC4R ) antagonist, can induce apoptosis by inhibiting ERK1/2 and Akt phosphorylation, and has anticancer activity.

In Vitro

ML00253764 (0.001-50 μM, 24 h or 72 h) has significant time- and concentration-dependent inhibitory activity on the proliferation of human glioblastoma cells, and the IC 50 value for U-118 cells is 6.56 μM, which can induce U -87 cells apoptosis and show significant inhibition of ERK1/2 phosphorylation in both cell lines. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

ML00253764(30 mg/kg, s.c., daily, 34 days) can inhibit inhibit tumor growth in CD nu/nu male mice infected with U-87 cells . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

ML00253764 is a selective melanocortin receptor 4 ( MC4R ) antagonist, can induce apoptosis by inhibiting ERK1/2 and Akt phosphorylation, and has anticancer 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.

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Br)CCC2=C(C=CC=C2F)C3=NCCN3.Cl
• IUPAC Name: 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
• InChIKey: KZUMGPQDDCBFBF-UHFFFAOYSA-N
• INCHI: 1S/C18H18BrFN2O.ClH/c1-23-17-8-6-13(19)11-12(17)5-7-14-15(3-2-4-16(14)20)18-21-9-10-22-18;/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,21,22);1H
• Isomeric SMILES: COC1=C(C=C(C=C1)Br)CCC2=C(C=CC=C2F)C3=NCCN3.Cl
• Molecular Weight: 413.7
• Reaxy-Rn: 9673207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9673207&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Imidolactams Imidazolines Carboximidamides Carboxamidines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organofluorides Organobromides Amines Hydrocarbon derivatives Hydrochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - 2-imidazoline - Amidine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid amidine - Ether - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Hydrochloride - Organooxygen compound - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 66.67 mg/mL (176.73 mM; Need ultrasonic)
• Molecular Weight: 413.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 412.035 Da
• Monoisotopic Mass: 412.035 Da
• Topological Polar Surface Area: 33.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 420.000
• 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: 2

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