JNJ 303 - Moligand™, 10mM in DMSO , Channel blocker of K v7.1, CAS No.878489-28-2, Channel blocker of K v7.1

CAS: 878489-28-2 Cat. No.: J426639 Molecular Weight: 440.98

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

878489-28-2|JNJ 303|rel-2-(4-Chlorophenoxy)-2-methyl-N-((1S,2R)-5-(methylsulfonamido)adamantan-2-yl)propanamide|2-(4-Chlorophenoxy)-N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methylpropanamide|DTXSID10468834|AKOS037649271|BS-17730|D81230

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

878489-28-2 | JNJ 303 | rel-2-(4-Chlorophenoxy)-2-methyl-N-((1S, 2R)-5-(methylsulfonamido)adamantan-2-yl)propanamide | 2-(4-Chlorophenoxy)-N-[(1S, 3R)-5-(methanesulfonamido)-2-adamantyl]-2-methylpropanamide | DTXSID10468834 | AKOS037649271 | BS-17730 | D81230

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Potent IKsblocker (IC50= 64 nM). Displays no effects on other cardiac channels; IC50values are 3.3, >10, 11.1 and 12.6μM for INa, ICa, Itoand IKrcurrents respectively. Prolongs QT and causes unprovoked torsades de pointes (TdP).

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

CHANNEL BLOCKER

Mechanism of action

Channel blocker of K v7.1

Names and Identifiers

• Canonical Smiles: CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)NS(=O)(=O)C)OC4=CC=C(C=C4)Cl
• IUPAC Name: 2-(4-chlorophenoxy)-N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methylpropanamide
• InChIKey: OSGIRCJRKSAODN-DJASPMHUSA-N
• INCHI: 1S/C21H29ClN2O4S/c1-20(2,28-17-6-4-16(22)5-7-17)19(25)23-18-14-8-13-9-15(18)12-21(10-13,11-14)24-29(3,26)27/h4-7,13-15,18,24H,8-12H2,1-3H3,(H,23,25)/t13?,14-,15+,18?,21?
• Isomeric SMILES: CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C2)(C3)NS(=O)(=O)C)OC4=CC=C(C=C4)Cl
• Molecular Weight: 440.98
• Reaxy-Rn: 25836969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25836969&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Organosulfonamides Organic sulfonamides Aryl chlorides Aminosulfonyl compounds Secondary carboxylic acid amides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Organic sulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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)

KCNQ1 Tclin Potassium voltage-gated channel subfamily KQT member 1 (0 Activities)

Discover Target: KCNQ1

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

Chemical and Physical Properties

• Molecular Weight: 441.000 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 440.154 Da
• Monoisotopic Mass: 440.154 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 726.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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