Anatibant

Base Information

• Chemical Name: Anatibant
• CAS No.: 209733-45-9
• Molecular Formula: C₃₄H₃₆Cl₂N₆O₅S
• Molecular Weight: 711.669
• UNII: CLO4JRD21F
• DSSTox Substance ID: DTXSID40175160
• Nikkaji Number: J1.241.379C
• Wikidata: Q27074461
• NCI Thesaurus Code: C79554
• Pharos Ligand ID: 9JLFGFMF3U6G
• Metabolomics Workbench ID: 149380
• ChEMBL ID: CHEMBL2107725
• Mol file: 209733-45-9.mol

Synonyms:1-((2,4-dichloro-3-(((2,4-dimethylquinolin-8-yl)oxy) methyl)phenyl)sulfonyl)-N-(3-((4-(aminoimethyl) phenyl) carbonylamino)propyl)-2(S)-pyrrolidinecarboxamide;Anatibant;LF 16-0687;LF16-0687;LF16-0687Ms

Chemical Property of Anatibant

Chemical Property:

• Refractive Index: 1.675
• PKA: 14.09±0.46(Predicted)
• PSA: 175.95000
• Density: 1.44g/cm³
• LogP: 7.71140
• XLogP3: 5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 710.1844948
• Heavy Atom Count: 48
• Complexity: 1230

Purity/Quality:

98%Min ^*data from raw suppliers

ANATIBANT 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C
• Isomeric SMILES: CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C
• Recent EU Clinical Trials: A phase II randomised, double blind, placebo-controlled, dose finding, safety and tolerability trial of XY2405 as a treatment for traumatic brain injury

Technology Process of Anatibant

There total 1 articles about Anatibant 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: 48.0%

1-[[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonyl]-N-[3-aminopropyl]-2(S)-pyrrolidinecarboxamide hydrochloride → 1-[[3-[(2,4-Dimethylquinolin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonyl]-N-[3-[[4-(aminoiminomethyl)phenyl]carbonylamino]propyl]-2(S)-pyrrolidine-carboxamide (1219369-12-6,209733-45-9)

Guidance literature:

4-methyl-morpholine;

Refernces