NS 6180 - Moligand™, ≥98% , Channel blocker of K Ca3.1, CAS No.353262-04-1, Channel blocker of K Ca3.1

CAS: 353262-04-1 Cat. No.: N288469 Molecular Weight: 323.33 EC Number: 803-402-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

NCGC00379216-03 | 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one | J-690286 | 4-(3-(trifluoromethyl)benzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one | AKOS024458383 | BCP15694 | ZUIJXKLTUFCDGO-UHFFFAOYSA-N | ns6180 | NS-6180 | MFCD01833144 | GTPL93

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NCGC00379216-03 | 4-[[3-(trifluoromethyl)phenyl]methyl]-1, 4-benzothiazin-3-one | J-690286 | 4-(3-(trifluoromethyl)benzyl)-2H-benzo[b][1, 4]thiazin-3(4H)-one | AKOS024458383 | BCP15694 | ZUIJXKLTUFCDGO-UHFFFAOYSA-N | ns6180 | NS-6180 | MFCD01833144 | GTPL93

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent KCa3.1 channel blocker (IC50values are 9, 14 and 15 nM for rat, human and mouse erythrocyte KCa3.1 channels respectively). Exhibits ~ 50% inhibition of KCa1.1, KV1.3, and KV11.1 channels, noradrenaline and dopamine transporters, L-type Ca2+channels

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™

Action Type

CHANNEL BLOCKER

Mechanism of action

Channel blocker of K Ca3.1

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766779
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766779
• Canonical Smiles: C1C(=O)N(C2=CC=CC=C2S1)CC3=CC(=CC=C3)C(F)(F)F
• IUPAC Name: 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
• InChIKey: ZUIJXKLTUFCDGO-UHFFFAOYSA-N
• INCHI: 1S/C16H12F3NOS/c17-16(18,19)12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)22-10-15(20)21/h1-8H,9-10H2
• Isomeric SMILES: C1C(=O)N(C2=CC=CC=C2S1)CC3=CC(=CC=C3)C(F)(F)F
• Alternate CAS: 353262-04-1
• UN Number: 3077
• Packing Group: III
• MeSH Entry Terms: 4-((3-(trifluoromethyl)phenyl)methyl)-2H-1,4-benzothiazin-3(4H)-one;NS6180
• Molecular Weight: 323.33
• Reaxy-Rn: 29789173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29789173&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Trifluoromethylbenzenes Alkylarylthioethers 1,4-thiazines Tertiary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Benzothiazine - Aryl thioether - Alkylarylthioether - Para-thiazine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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

Associated Targets(Human)

KCNN4 Tchem Intermediate conductance calcium-activated potassium channel protein 4 (1 Activities)

Discover Target: KCNN4

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: 32.33, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 32.33, Max Conc. mM: 100
• Molecular Weight: 323.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 323.059 Da
• Monoisotopic Mass: 323.059 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 415.000
• 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