Zaurategrast

Base Information

• Chemical Name: Zaurategrast
• CAS No.: 455264-31-0
• Molecular Formula: C26H25BrN4O3
• Molecular Weight: 521.413
• European Community (EC) Number: 630-608-7
• UNII: 06A0IC74I3
• DSSTox Substance ID: DTXSID90196547
• Wikipedia: Zaurategrast
• Wikidata: Q166806
• NCI Thesaurus Code: C90673
• ChEMBL ID: CHEMBL4303708
• Mol file: 455264-31-0.mol

Synonyms:CT7758

Chemical Property of Zaurategrast

Chemical Property:

• Boiling Point: 714.2±60.0 °C(Predicted)
• PKA: 3.96±0.10(Predicted)
• PSA: 104.21000
• Density: 1.53
• LogP: 5.56230
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 520.11100
• Heavy Atom Count: 34
• Complexity: 804

Purity/Quality:

98% ^*data from raw suppliers

(S)-3-(4-((2,7-Naphthyridin-1-yl)amino)phenyl)-2-((2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino)propanoic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC2(CC1)C(=C(C2=O)Br)NC(CC3=CC=C(C=C3)NC4=NC=CC5=C4C=NC=C5)C(=O)O
• Isomeric SMILES: C1CCC2(CC1)C(=C(C2=O)Br)N[C@@H](CC3=CC=C(C=C3)NC4=NC=CC5=C4C=NC=C5)C(=O)O

Technology Process of Zaurategrast

There total 4 articles about Zaurategrast 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: 64.0%

zaurategrast ethyl (455264-30-9) → zaurategrast (455264-31-0)

Guidance literature:

With lithium hydroxide; water; In tetrahydrofuran; at 20 ℃; for 2h;

Reference yield: 64.0%

→ zaurategrast (455264-31-0)

Guidance literature:

Reference yield:

methanol (67-56-1) + zaurategrast ethyl (455264-30-9) → zaurategrast (455264-31-0) + C27H27BrN4O3

Guidance literature:

With human liver microsomes; In aq. phosphate buffer; at 37 ℃; for 0.166667h; pH=7.4; Enzymatic reaction;

DOI:10.1124/dmd.113.054049

upstream raw materials:

zaurategrast ethyl

methanol

ethanol-d5

Refernces

• 1、 -. "PHENYLALANINE ENAMIDE DERIVATIVES". Page 18. . Retrieved 2008/06/13.