J-104123 - Moligand™ , Inhibitor of squalene synthase , CAS No.J611214, Inhibitor of squalene synthase

CAS: J611214 Cat. No.: J611214 PubChem CID: 9848748

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of squalene synthase

Names and Identifiers

• Canonical 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
• 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
• InChIKey: LVRZMZFXRFKCCY-KSYFVSBMSA-N
• 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
• 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

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

FDFT1 Tchem Squalene synthase (2 Activities)

Discover Target: FDFT1

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

Associated Targets(non-human)

Fdft1 Squalene synthetase (34 Activities)

Discover Target: Fdft1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action