Labradimil

Base Information

• Chemical Name: Labradimil
• CAS No.: 159768-75-9
• Deprecated CAS: 173220-35-4,139183-63-4
• Molecular Formula: C49H75N15O12S
• Molecular Weight: 1098.2781 [g/mol]
• UNII: 2MK663C346
• Wikidata: Q27078449
• NCI Thesaurus Code: C1606
• Pharos Ligand ID: 7T881JR3U1GD
• Metabolomics Workbench ID: 149830
• ChEMBL ID: CHEMBL2105864
• Mol file: 159768-75-9.mol

Synonyms:Cereport;L-Prolinamide, L-arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-3-(2-thienyl)-L-alanylglycyl-L-seryl-N-02-004-0((((aminoiminomethyl)amino)-1-carboxybutyl)amino)-1-0(((4-methoxyphenyl)methyl)ethyl)-, 0S-(R*,R*)-;labradimil;RMP 7;RMP-7

Chemical Property of Labradimil

Chemical Property:

• Refractive Index: 1.702
• PKA: 2.34±0.24(Predicted)
• PSA: 454.41000
• Density: 1.53 g/cm³
• LogP: 0.79560
• XLogP3: -5.8
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 29
• Exact Mass: 1097.54403406
• Heavy Atom Count: 77
• Complexity: 2080

Purity/Quality:

99% ^*data from raw suppliers

LABRADIMIL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CC(CNC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)O
• Isomeric SMILES: COC1=CC=C(C=C1)C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)O
• Recent ClinicalTrials: Radiation Therapy Plus Carboplatin and Lobradimil in Treating Children With Newly Diagnosed Brain Stem Gliomas
• Uses: Adjuvant; receptor-mediated permeabiliser.