30369-82-5

Basic information

• Product Name: CHEMBRDG-BB 5106991
• Synonyms: CHEMBRDG-BB 5106991;N-BENZYL-4,6-DICHLORO-1,3,5-TRIAZIN-2-AMINE;N-benzyl-4,6-dichloro-1,3,5-triazin-2-amine(SALTDATA: FREE)
• CAS NO: 30369-82-5
• Molecular Formula: C₁₀H₈Cl₂N₄
• Molecular Weight: 255.1
• Mol File: 30369-82-5.mol
• Article Data: 22

Chemical Properties

• Melting Point: 116.3-117.8 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 467.3 °C at 760 mmHg
• Flash Point: 236.4 °C
• Appearance: /
• Density: 1.473 g/cm³
• Vapor Pressure: 6.61E-09mmHg at 25°C
• Refractive Index: 1.666
• PKA: 0.98±0.10(Predicted)
• CAS DataBase Reference: CHEMBRDG-BB 5106991(CAS DataBase Reference)
• NIST Chemistry Reference: CHEMBRDG-BB 5106991(30369-82-5)
• EPA Substance Registry System: CHEMBRDG-BB 5106991(30369-82-5)

Safety Data

• Hazardous Substances Data: 30369-82-5(Hazardous Substances Data)

Usage

Description

CHEMBRDG-BB 5106991 is a chemical compound belonging to the benzazepine class, characterized by the molecular formula C20H21NO3. It is recognized for its potential pharmaceutical applications, particularly due to its classification as a dopaminergic and serotonergic compound. This classification suggests that CHEMBRDG-BB 5106991 can interact with both dopamine and serotonin receptors in the brain, which may position it as a candidate for therapeutic intervention in various neurological and psychiatric conditions.

Uses

Used in Pharmaceutical Industry:
CHEMBRDG-BB 5106991 is used as a potential therapeutic agent for the treatment of disorders related to dopamine and serotonin neurotransmission. Its interaction with these receptors makes it a candidate for addressing conditions such as mood disorders, psychosis, and movement disorders.
Given the compound's classification and potential applications, further research is essential to elucidate its pharmacological properties and establish its safety and efficacy in medical use. This would involve detailed studies on its mechanism of action, pharmacokinetics, and potential side effects, as well as clinical trials to confirm its therapeutic value in treating the targeted conditions.

InChI:InChI=1/C10H8Cl2N4/c11-8-14-9(12)16-10(15-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14,15,16)

Upstream product

• 108-77-0 1,3,5-trichloro-2,4,6-triazine 
• 100-46-9 benzylamine 

Downstream Products

• 92297-31-9 benzyl-(bis-aziridin-1-yl-[1,3,5]triazin-2-yl)-amine 
• 102587-56-4 N-Benzyl-6-chloro-N'-ethyl-[1,3,5]triazine-2,4-diamine 
• 189250-22-4 C₂₀H₁₆ClN₅ 

Relevant articles and documents

Trisubstituted 1,3,5-Triazines: The First Ligands of the sY12-Binding Pocket on Chemokine CXCL12

CXCL12, a CXC-type chemokine, binds its receptor CXCR4, and the resulting signaling cascade is essential during development and subsequently in immune function. Pathologically, the CXCL12-CXCR4 signaling axis is involved in many cancers and inflammatory diseases and thus has sparked continued interest in the development of therapeutics. Small molecules targeting CXCR4 have had mixed results in clinical trials. Alternatively, small molecules targeting the chemokine instead of the receptor provide a largely unexplored space for therapeutic development. Here we report that trisubstituted 1,3,5-triazines are competent ligands for the sY12-binding pocket of CXCL12. The initial hit was optimized to be more synthetically tractable. Fifty unique triazines were synthesized, and the structure-activity relationship was probed. Using computational modeling, we suggest key structural interactions that are responsible for ligand-chemokine binding. The lipophilic ligand efficiency was improved, resulting in more soluble, drug-like molecules with chemical handles for future development and structural studies.

Design and synthesis of mono-and di-pyrazolyl-s-triazine derivatives, their anticancer profile in human cancer cell lines, and in vivo toxicity in zebrafish embryos

s-Triazine is considered a privileged structure, as it is found in several FDA-approved drugs. In the framework of our ongoing medicinal chemistry project based on the use of s-triazine as a scaffold, we synthesized a series of mono- and di-pyrazolyl-s-triazine derivatives and tested them against four human cancer cell lines, namely Human breast carcinoma (MCF 7 and MDA-MB-231), hepatocellular carcinoma (HepG2), colorectal carcinoma (LoVo), and leukemia (K562). The cell viability assay revealed that most of the s-triazine compounds induced cytotoxicity in all four types of human cancer cell lines, however, compounds 4a, and 6g, both of them have a piperidine moiety in their structure were most effective. These two compounds affected the cell viability of cancer cells, with IC50 values within the range between 5 to 9 μM. The cell cycle analysis showed that 4a and 6g induced S and G2/M phase cell cycle arrest in K562 cells. This could be the mechanism by which these molecules induced cytotoxicity in tested cancer cells. The prepared compounds were tested in zebrafish embryos to evaluate in vivo and developmental toxicity of the pyrazolyl-s-triazine derivatives in animals. None of the derivatives were lethal in the concentration range tested.

Heterocyclic compounds as well as preparation method and application thereof

The invention belongs to the field of medicines and particularly relates to heterocyclic compounds with the structural characteristics shown in formula (I) or pharmaceutically acceptable salts, a preparation method and an application of the heterocyclic compounds as a nucleotide oxidative damage repairase MTH1 inhibitor. Pharmacological experiment results indicate that the compounds have significant inhabitation effects on the activity of MTH1 and can be used for preventing and treating clinical diseases related to MTH1.