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IMB-808 , CAS No.I611036, Agonist of Liver X receptor-α;Agonist of Liver X receptor-β
Basic Description
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of Liver X receptor-α;Agonist of Liver X receptor-β
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Benzo-1,4-dioxanes Anilides N-arylamides Fluorobenzenes Alkyl aryl ethers Para dioxins Aryl fluorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Alpha-amino acid or derivatives - Benzo-1,4-dioxane - Benzodioxane - Anilide - N-arylamide - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Para-dioxin - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Oxacycle - Ether - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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
N-methyl-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
INCHI
InChI=1S/C18H15F3N2O4/c1-23(9-15(24)22-12-4-3-11(19)16(20)17(12)21)18(25)10-2-5-13-14(8-10)27-7-6-26-13/h2-5,8H,6-7,9H2,1H3,(H,22,24)
InChIKey
XITZPIXICJOKTF-UHFFFAOYSA-N
Smiles
O=C(Nc1ccc(c(c1F)F)F)CN(C(=O)c1ccc2c(c1)OCCO2)C
Isomeric SMILES
CN(CC(=O)NC1=C(C(=C(C=C1)F)F)F)C(=O)C2=CC3=C(C=C2)OCCO3
PubChem CID
8001903
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
380.300 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
4
Exact Mass
380.098 Da
Monoisotopic Mass
380.098 Da
Topological Polar Surface Area
67.900 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
553.000
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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