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J-104123 , CAS No.J611214, Inhibitor of squalene synthase
Basic Description
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of squalene synthase
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lignans, neolignans and related compounds
Class
Not available
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Lignans, neolignans and related compounds
Alternative Parents
Naphthalenes Styrenes Dichlorobenzenes N-acyl amines Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Norlignan skeleton - Naphthalene - 1,2-dichlorobenzene - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
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
(3R)-4-{[(2S,3S,4E)-3-[(3,4-dichlorophenyl)methyl]-5-(naphthalen-2-yl)pent-4-en-2-yl]carbamoyl}-3-methylbutanoic acid
INCHI
InChI=1S/C28H29Cl2NO3/c1-18(14-28(33)34)13-27(32)31-19(2)23(16-21-9-12-25(29)26(30)17-21)11-8-20-7-10-22-5-3-4-6-24(22)15-20/h3-12,15,17-19,23H,13-14,16H2,1-2H3,(H,31,32)(H,33,34)/b11-8+/t18-,19+,23-/m1/s1
InChIKey
LVRZMZFXRFKCCY-KSYFVSBMSA-N
Smiles
C[C@@H](CC(=O)O)CC(=O)N[C@H]([C@@H](Cc1ccc(c(c1)Cl)Cl)/C=C/c1ccc2c(c1)cccc2)C
Isomeric SMILES
C[C@H](CC(=O)N[C@@H](C)[C@@H](CC1=CC(=C(C=C1)Cl)Cl)/C=C/C2=CC3=CC=CC=C3C=C2)CC(=O)O
PubChem CID
9848748
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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