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NS6180 , CAS No.N612405, Channel blocker of K Ca3.1
Basic Description
Synonyms
ns6180 | 353262-04-1 | NS-6180 | 4-(3-(trifluoromethyl)benzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one | NS 6180 | 4-[[3-(Trifluoromethyl)phenyl]methyl]-2H-1,4-benzothiazin-3(4H)-one | 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one | AI-204/31722013 | GTPL9318 | CH
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
CHANNEL BLOCKER
Mechanism of action
Channel blocker of K Ca3.1
Taxonomic Classification
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
INCHI
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
InChIKey
ZUIJXKLTUFCDGO-UHFFFAOYSA-N
Smiles
O=C1CSc2c(N1Cc1cccc(c1)C(F)(F)F)cccc2
Isomeric SMILES
C1C(=O)N(C2=CC=CC=C2S1)CC3=CC(=CC=C3)C(F)(F)F
PubChem CID
11837221
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
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