13278-52-9

Upstream product

• 104-86-9 4-chlorobenzylamine 
• 556-61-6 methyl thioisocyanate 
• 3694-45-9 4-chlorobenzylisothiocyanate 
• 74-89-5 methylamine 

Downstream Products

• 239482-83-8 1-(4-chlorobenzyl)-2,3-dimethyl-isothiourea iodide 

Relevant academic research and scientific papers

NOVEL THIOUREA DERIVATIVES AS ACTIVATORS OF RORalpha AND PHARMACEUTICAL COMPOSITION CONTAINING SAME

Provided is a compound activating RORα gene, particularly a JC1 compound containing CGP52608 thiazolidinedione as a lead substance, and a pharmaceutically acceptable salt thereof. The compound is a lipid accumulation inhibitor and applicable to the treatment of metabolic diseases or inflammatory diseases.

N-methylthioureas as new agonists of retinoic acid receptor-related orphan receptor

Thirty two thiourea derivatives were prepared and their agonistic activities on the retinoic acid receptor-related orphan receptor α (RORα) were evaluated. The replacement of the 3-allyl-2-imino-thiazolidin- 4-one moiety of the lead compound CGP52608 (1) with various functional group substituted aromatic rings, improved the agonistic activity of RORα. Among the prepared derivatives, 1-methyl-3-(4-phenoxy-benzyl)-thiourea (32) showed 2.6-fold higher agonistic activity than CGP52608 in the RORα-activation assay.

HISTAMINE H3 RECEPTOR LIGANDS

Compounds of formula (I) (and pharmaceutically acceptable salts thereof) are histamine H3 receptor ligands. A in the formula represents (CH2)m, m being from 1 to 3; B is (CH2)n, n being from 1 to 3; x is from 0 to 2; Ris C1 to C10 hydrocarbyl, in which up to 2 carbon atoms may be replaced by O, S or N; and up to 2 hydrogen atoms may be replaced by halogen; Ris H or C1 to C15 hydrocarbyl, in which up to 3 carbon atoms may be replaced by O, S or N, and up to 3 hydrogen atoms may be replaced by halogen; Ris absent when -Y-Z-R2 is attached to W, or is H or C1 to C7 hydrocarbyl when -Y-Z-Ris not attached to W; W is nitrogen; X is -CH2-, -O- or -NR-, Rbeing H or C1 to C3 alkyl; Y replaces a hydrogen atom on any of A, B, W and X, and is C2 to C10 alkylene, in which one non-terminal carbon atom may be replaced by O; and Z is (II), (III), (IV), (V), (VI), or (VII) wherein R, Rand Rare independently H or C1 to C15 hydrocarbyl, in which up to 3 carbon atoms may be replaced by O or N, and up to 3 hydrogen atoms may be replaced by halogen, and Q is H or methyl, or Q is linked to Ror Rto form a five-membered ring or Q is linked to Rto form a six-membered ring

Development of a pharmacophore model for histamine H3 receptor antagonists, using the newly developed molecular modeling program SLATE

New molecular modeling tools were developed to construct a qualitative pharmacophore model for histamine H3 receptor antagonists. The program SLATE superposes ligands assuming optimum hydrogen bond geometry. One or two ligands are allowed to flex in the procedure, thereby enabling the determination of the bioactive conformation of flexible H3 antagonists. In the derived model, four hydrogen-bonding site points and two hydrophobic pockets available for binding antagonists are revealed. The model results in a better understanding of the structure-activity relationships of H3 antagonists. To validate the model, a series of new antagonists was synthesized. The compounds were designed to interact with all four hydrogen-bonding site points and the two hydrophobic pockets simultaneously. These ligands have high H3 receptor affinity, thereby illustrating how the model can be used in the design of new classes of H3 antagonists.