Olcegepant

Base Information

• Chemical Name: Olcegepant
• CAS No.: 204697-65-4
• Molecular Formula: C38H47Br2N9O5
• Molecular Weight: 869.65
• UNII: WOA5J8TX6M
• DSSTox Substance ID: DTXSID10174443
• Nikkaji Number: J1.371.735D
• Wikipedia: Olcegepant
• Wikidata: Q7083300
• NCI Thesaurus Code: C170245
• Pharos Ligand ID: RM4ZZ2JK2GSF
• Metabolomics Workbench ID: 149299
• ChEMBL ID: CHEMBL207197
• Mol file: 204697-65-4.mol

Synonyms:(R-(R*,S*))-N-(2-((5-amino-1-((4-(4-pyridinyl)-1-piperazinyl)carbonyl)pentyl)amino)-1-((3,5-dibromo-4-hydroxyphenyl)methyl)-2-oxoethyl)-4-(1,4-dihydro-2-oxo-3(2H)quinazolinyl)-1-piperidinecarboxamide;(R-(R,(R*,S*))-N-(2-(5-amino-1-((4-(4-pyridinyl)-1-piperazinyl)carbonyl) pentyl)amino)-1-((3,5-dibromo-4-hydroxyphenyl)methyl)-2-oxoethyl)-4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-,1-Piperidinecarboxamide;BIBN 4096BS;BIBN4096BS;olcegepant

Chemical Property of Olcegepant

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.643
• Boiling Point: 1091.9 °C at 760 mmHg
• PKA: 6.80±0.25(Predicted)
• Flash Point: 614.1 °C
• PSA: 186.94000
• Density: 1.497 g/cm³
• LogP: 5.48050
• Solubility.: ≥87 mg/mL in DMSO with gentle warming; insoluble in EtOH; insoluble in H2O
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 869.20464
• Heavy Atom Count: 54
• Complexity: 1250

Purity/Quality:

99% ^*data from raw suppliers

Olcegepant ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
• Isomeric SMILES: C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
• Recent ClinicalTrials: Efficacy, Safety, Tolerability and Pharmacokinetics of BIBN 4096 BS Versus Placebo in the Treatment of a Single Attack of Acute Migraine Headache
• Uses: Olcegepant is a potent and selective calcitonin gene-related peptide (CGRP) receptor antagonist. Olcegepant displays high affinity for human CGRP receptors and exhibits no significant affinity for 75 other receptors. Olcegepant may a be viable option for the treatment of acute migraines. Olcegepant is a potent and selective calcitonin gene-related peptide (CGRP) receptor antagonist. Olcegepant displays high affinity for human CGRP receptors and exhibits no significant affinity for 75 other receptors. Olcegepant may a be viable option for the treatment of acute migraines.