Brostallicin

Base Information

• Chemical Name: Brostallicin
• CAS No.: 203258-60-0
• Molecular Formula: C30H35BrN12O5
• Molecular Weight: 723.589
• UNII: RPC6R41K4I
• DSSTox Substance ID: DTXSID70174222
• Nikkaji Number: J1.342.353I
• Wikipedia: Brostallicin
• Wikidata: Q4975412
• NCI Thesaurus Code: C1889
• Metabolomics Workbench ID: 149851
• ChEMBL ID: CHEMBL1189025
• Mol file: 203258-60-0.mol

Synonyms:brostallicin;PNU 166196;PNU-166196;PNU166196

Chemical Property of Brostallicin

Chemical Property:

• PKA: 13.57±0.70(Predicted)
• PSA: 230.61000
• Density: 1.57±0.1 g/cm3(Predicted)
• LogP: 4.30780
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 722.20367
• Heavy Atom Count: 48
• Complexity: 1280

Purity/Quality:

97% ^*data from raw suppliers

BROSTALLICIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br
• Recent ClinicalTrials: Brostallicin and Cisplatin in Treating Patients With Metastatic Breast Cancer
• Recent EU Clinical Trials: Randomized phase II study of brostallicin (PNU-166196A) versus doxorubicin as first line chemotherapy in patients with advanced or metastatic soft tissue sarcoma

Technology Process of Brostallicin

There total 2 articles about Brostallicin 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:

4-[(2-bromoacryloyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid chloride (203258-71-3) + C21H28N10O3 (790640-12-9) → N-(5-{[(5-{[(5-{[(2-{[amino(imino)methyl]amino}ethyl) amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)-4-[(2-bromoacryloyl)amino]-1-methyl-1H-pyrrole-2-carboxamide (203258-60-0)

Guidance literature:

DOI:10.1016/S0960-894X(00)00205-5

Reference yield:

→ N-(5-{[(5-{[(5-{[(2-{[amino(imino)methyl]amino}ethyl) amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)-4-[(2-bromoacryloyl)amino]-1-methyl-1H-pyrrole-2-carboxamide (203258-60-0)

Guidance literature:

upstream raw materials:

4-[(2-bromoacryloyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid chloride

C₂₁H₂₈N₁₀O₃

Refernces

• 1、 -. "Process for preparing distamycin derivatives". . . Retrieved 2008/06/13.