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Zolasartan , CAS No.145781-32-4
Basic Description
Synonyms
Zolasartan | GR-117289 | GR 117289C | 6NA6UHB9SW | GR-117289C | 1-((3-Bromo-2-(o-1H-tetrazol-5-ylphenyl)-5-benzofuranyl)methyl)-2-butyl-4-chloroimidazole-5-carboxylic acid | GR117289 | GR 117289 | GR 117289;GR 117289C;GR 117289X | Zolasartan [INN:BAN] | U
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
2-arylbenzofuran flavonoids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
2-arylbenzofuran flavonoids
Alternative Parents
2-phenylbenzofurans Phenyltetrazoles and derivatives 1,2,4,5-tetrasubstituted imidazoles Carbonylimidazoles Aryl bromides Aryl chlorides Benzene and substituted derivatives N-substituted imidazoles Vinylogous halides Furans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organobromides Organochlorides Organopnictogen compounds Organooxygen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Phenyltetrazole - 1,2,4,5-tetrasubstituted imidazole - Benzofuran - Imidazole-4-carbonyl group - Aryl bromide - Aryl chloride - Aryl halide - N-substituted imidazole - Monocyclic benzene moiety - Benzenoid - Tetrazole - Vinylogous halide - Azole - Furan - Imidazole - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
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
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
INCHI
InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31)
InChIKey
FIKYECRHLXONOX-UHFFFAOYSA-N
Smiles
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl
Isomeric SMILES
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl
Molecular Weight
555.8
Reaxy-Rn
7062919
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7062919&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
555.800 g/mol
XLogP3
6.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
8
Exact Mass
554.047 Da
Monoisotopic Mass
554.047 Da
Topological Polar Surface Area
123.000 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
739.000
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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