GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

(+)-HMR-1556 | (3R,4S)-(+)-N-(3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)chroman-4-yl)-N-methylmethanesulfonamide | NCGC00387222-01 | 4IF4R31066 | SCHEMBL4623436 | D85486 | Methanesulfonamide, N-((3R,4S)-3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(4,4,4-tr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(+)-HMR-1556 | (3R, 4S)-(+)-N-(3-hydroxy-2, 2-dimethyl-6-(4, 4, 4-trifluorobutoxy)chroman-4-yl)-N-methylmethanesulfonamide | NCGC00387222-01 | 4IF4R31066 | SCHEMBL4623436 | D85486 | Methanesulfonamide, N-((3R, 4S)-3, 4-dihydro-3-hydroxy-2, 2-dimethyl-6-(4, 4, 4-tr

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective Ikschannel blocker (IC50values are 10.5 and 34 nM in canine and guinea pig ventricular myocytes respectively). Selectively inhibits IKscurrents over IKr, IKI, Itoand L-type Ca2+channel currents. Also has little or no effect on Kv11.1

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

CHANNEL BLOCKER

Mechanism of action

Channel blocker of K v7.1

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1(C(C(C2=C(O1)C=CC(=C2)OCCCC(F)(F)F)N(C)S(=O)(=O)C)O)C
• IUPAC Name: N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide
• InChIKey: SRZRLJWUQFIZRH-LSDHHAIUSA-N
• INCHI: 1S/C17H24F3NO5S/c1-16(2)15(22)14(21(3)27(4,23)24)12-10-11(6-7-13(12)26-16)25-9-5-8-17(18,19)20/h6-7,10,14-15,22H,5,8-9H2,1-4H3/t14-,15+/m0/s1
• Isomeric SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)OCCCC(F)(F)F)N(C)S(=O)(=O)C)O)C
• Molecular Weight: 411.44
• Reaxy-Rn: 9006043
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9006043&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Phenol ethers Alkyl aryl ethers Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Secondary alcohols Oxacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Phenol ether - Alkyl aryl ether - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Secondary alcohol - Ether - Oxacycle - Organic nitrogen compound - Organic oxide - Alcohol - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• 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 (1 Activities)

Discover Target: KCNQ1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Associated Targets(non-human)

KCNQ1 Voltage-gated potassium channel subunit Kv7.1 (54 Activities)

Discover Target: KCNQ1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 41.14, Max Conc. mM: 100
• Molecular Weight: 411.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 411.133 Da
• Monoisotopic Mass: 411.133 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 605.000
• 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