Denibulin

Base Information

• Chemical Name: Denibulin
• CAS No.: 284019-34-7
• Molecular Formula: C₁₈H₁₉N₅O₃S
• Molecular Weight: 385.447
• UNII: K7037M241U
• ChEMBL ID: CHEMBL2111088
• DSSTox Substance ID: DTXSID90182627
• Metabolomics Workbench ID: 149591
• NCI Thesaurus Code: C77065
• Wikidata: Q27282025
• Mol file: 284019-34-7.mol

Synonyms:denibulin;MN-029

Chemical Property of Denibulin

Chemical Property:

• PKA: 10.55±0.10(Predicted)
• PSA: 147.43000
• Density: 1.425 g/cm³
• LogP: 4.02440
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 385.12086066
• Heavy Atom Count: 27
• Complexity: 529

Purity/Quality:

98%min ^*data from raw suppliers

DENIBULIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N
• Isomeric SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N
• Uses: Treatment of solid tumors.

Technology Process of Denibulin

There total 1 articles about Denibulin 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:

methyl [5(6)-(4-(Nαtert-butoxycarbonylalanylamino)phenylthio)-1H-benzimidazol-2yl]carbamate (284019-53-0) → N-[6-[[4-[[(2S)-2-amino-1-oxopropyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester (284019-34-7)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃;

Reference yield:

N-[6-[[4-[[(2S)-2-amino-1-oxopropyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester (284019-34-7) → N-[6-[[4-[[(2S)-2-amino-1-oxopropyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester dihydrochloride

Guidance literature:

With hydrogenchloride; In water; Cooling with ice;

upstream raw materials:

methyl [5(6)-(4-(Nαtert-butoxycarbonylalanylamino)phenylthio)-1H-benzimidazol-2yl]carbamate

Refernces