ML 418 - ≥98%(HPLC) , CAS No.1928763-08-9

CAS: 1928763-08-9 Cat. No.: M288090 Molecular Weight: 377.87

GRADE & PURITY ≥98%(HPLC)

Synonyms

Isopropyl (1-((5-chloro-8-hydroxyquinolin-7-yl)methyl)piperidin-4-yl)carbamate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

ML418 is a potent, selective and CNS penetrating Kir7.1 potassium channel blocker. ML418 inhibits Kir7.1 with an IC50 value of 0.31 μM. ML418 can be used for the research of neurological, cardiovascular, endocrine and muscle disorders.

Specifications

Synonyms

Isopropyl (1-((5-chloro-8-hydroxyquinolin-7-yl)methyl)piperidin-4-yl)carbamate

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Kir7.1 inhibitor (IC50= 0.31 μM). Also inhibits Kir6.2 with similar potency. Displays >17-fold selectivity for Kir7.1 over Kir1.1, Kir2.1, Kir2.2, Kir2.3, Kir3.1/3.2 and Kir4.1. Activein vivo.

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

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488202514
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202514
• Canonical Smiles: CC(C)OC(=O)NC1CCN(CC1)CC2=CC(=C3C=CC=NC3=C2O)Cl
• IUPAC Name: propan-2-yl N-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]carbamate
• InChIKey: CWIXCQOSULUGBT-UHFFFAOYSA-N
• INCHI: 1S/C19H24ClN3O3/c1-12(2)26-19(25)22-14-5-8-23(9-6-14)11-13-10-16(20)15-4-3-7-21-17(15)18(13)24/h3-4,7,10,12,14,24H,5-6,8-9,11H2,1-2H3,(H,22,25)
• Isomeric SMILES: CC(C)OC(=O)NC1CCN(CC1)CC2=CC(=C3C=CC=NC3=C2O)Cl
• Molecular Weight: 377.87
• Reaxy-Rn: 29754419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29754419&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Haloquinolines
• Alternative Parents: 8-hydroxyquinolines Methylpyridines Aralkylamines Piperidines Benzenoids Heteroaromatic compounds Carbamate esters Trialkylamines Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - 8-hydroxyquinoline - Methylpyridine - Aralkylamine - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom.
• 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: Solvent:DMSO, Max Conc. mg/mL: 7.56, Max Conc. mM: 20
• Molecular Weight: 377.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 377.151 Da
• Monoisotopic Mass: 377.151 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 471.000
• 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: 1