Talnetant

Base Information

• Chemical Name: Talnetant
• CAS No.: 174636-32-9
• Molecular Formula: C25H22 N2 O2
• Molecular Weight: 382.462
• European Community (EC) Number: 808-582-5
• UNII: CZ3T9T146K
• DSSTox Substance ID: DTXSID00870124
• Nikkaji Number: J750.057B
• Wikipedia: Talnetant
• Wikidata: Q76296793
• NCI Thesaurus Code: C76464
• Pharos Ligand ID: WM34S4ZTUHBP
• ChEMBL ID: CHEMBL10188
• Mol file: 174636-32-9.mol

Synonyms:N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide;SB 223412;SB-223412;Talnetant

Chemical Property of Talnetant

Chemical Property:

• Vapor Pressure: 4.51E-14mmHg at 25°C
• Melting Point: 125.1-126.2℃
• Boiling Point: 580.4°Cat760mmHg
• PKA: 6.70±0.50(Predicted)
• Flash Point: 304.8°C
• PSA: 65.71000
• Density: 1.212g/cm³
• LogP: 6.06330
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble25mg/mL, clear
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 382.168127949
• Heavy Atom Count: 29
• Complexity: 527

Purity/Quality:

99%, ^*data from raw suppliers

Talnetant ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O
• Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O
• Recent ClinicalTrials: Schizophrenia Study In Adults
• Recent EU Clinical Trials: An Eight-Week, Randomized, Double-Blind, Placebo-Controlled, Dose-Ranging Study to Evaluate Efficacy and Safety of Talnetant in Subjects with Irritable Bowel Syndrome
• General Description: SB 223412 (talnetant) is an NK3 receptor antagonist investigated for its potential therapeutic applications, with recent research focusing on modifying its structure to reduce environmental persistence while retaining pharmacological activity. The study highlights efforts to design degradable derivatives of talnetant that maintain efficacy as NK3R antagonists but are more susceptible to environmental breakdown, addressing concerns about ecological and health risks. Analytical methods confirmed the structural integrity and degradation pathways of these derivatives, emphasizing the balance between drug activity and environmental safety.

Technology Process of Talnetant

There total 11 articles about Talnetant which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

oxycinchophen (485-89-2) + (R)-1-phenylpropylamine (3789-59-1) → talnetant (174636-32-9,174636-26-1)

Guidance literature:

oxycinchophen; With 1,1'-carbonyldiimidazole; at 50 ℃; for 5h;

(R)-1-phenylpropylamine; at 25 - 70 ℃; for 17h;

DOI:10.1021/ol100453x

Reference yield: 83.0%

→ talnetant (174636-32-9,174636-26-1)

Guidance literature:

In 1-Propyl acetate; at -2 - 107 ℃; Purification / work up;

Reference yield: 80.0%

6,14,22,30-Tetraphenyl-[1,5,9,13]-tetraoxadecino[2,3-c:6,7-c':10,11c'':14,15-c''']tetraquinoline-8,16,24,32-tetrone + Ethyl 3-acetoxy-2-phenylquinoline-4-carboxylate + (R)-1-phenylpropylamine (3789-59-1) → talnetant (174636-32-9,174636-26-1)

Guidance literature:

In ethyl acetate; at 65 - 70 ℃; for 3h;

upstream raw materials:

oxycinchophen

(R)-1-phenylpropylamine

methoxymethyl phenyl ketone

3-methoxy-2-phenylquinoline-4-carboxylic cid

Downstream raw materials:

(S)-N-(α-ethylbenzyl)-3-[2-(3,4-dihydro-1(2H)-isoquinolinon-2-yl)ethoxy]-2-phenylquinoline-4-carboxamide

(S)-N-(α-ethylbenzyl)-3-(3-phthalimidopropoxy)-2-phenylquinoline-4-carboxamide

Refernces

Development of novel NK3 receptor antagonists with reduced environmental impact

10.1016/j.bmc.2016.05.054

The research focuses on the development of novel NK3 receptor antagonists with reduced environmental impact. The study investigates the structure-activity relationship of talnetant, an NK3R antagonist, with the aim of creating derivatives that maintain biological activity while being susceptible to degradation in the natural environment, thereby minimizing environmental and health risks. Experiments involved the synthesis of various talnetant derivatives with different functional groups, which were then tested for their ability to inhibit NK3 receptor binding using a competitive binding assay with a radioactive ligand. The reactivity of these compounds under oxidative conditions and in pig serum was also examined to assess their potential for conversion into inactive forms, thus reducing their persistence in the environment. The research utilized a range of analytical techniques, including NMR, HPLC, and IR spectroscopy, to characterize the synthesized compounds and monitor the conversion processes.

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