ChemSpider 2D Image | OLCEGEPANT | C38H47Br2N9O5

OLCEGEPANT

  • Molecular FormulaC38H47Br2N9O5
  • Average mass869.645 Da
  • Monoisotopic mass867.206665 Da
  • ChemSpider ID5293706
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperidinecarboxamide, N-[(1R)-2-[[(1S)-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)- [ACD/Index Name]
204697-65-4 [RN]
8026
N-{(2S)-6-Amino-1-oxo-1-[4-(4-pyridinyl)-1-piperazinyl]-2-hexanyl}-3,5-dibrom-Nα-{[4-(2-oxo-1,4-dihydro-3(2H)-chinazolinyl)-1-piperidinyl]carbonyl}-D-tyrosinamid [German] [ACD/IUPAC Name]
N-{(2S)-6-Amino-1-oxo-1-[4-(4-pyridinyl)-1-piperazinyl]-2-hexanyl}-3,5-dibromo-Nα-{[4-(2-oxo-1,4-dihydro-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl}-D-tyrosinamide [ACD/IUPAC Name]
N-{(2S)-6-Amino-1-oxo-1-[4-(4-pyridinyl)-1-pipérazinyl]-2-hexanyl}-3,5-dibromo-Nα-{[4-(2-oxo-1,4-dihydro-3(2H)-quinazolinyl)-1-pipéridinyl]carbonyl}-D-tyrosinamide [French] [ACD/IUPAC Name]
N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nα-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide
OLCEGEPANT [INN]
WOA5J8TX6M
[204697-65-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIBN 4096 [DBID]
BIBN-4096 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      DMSO ?100mg/mL Water <1.2mg/mL Ethanol ?45mg/mL MedChem Express HY-10095
      in DMSO MedChem Express HY-10095
      Soluble to 50 mM in DMSO Tocris Bioscience 4561
      Soluble to 50 mM in DMSO and to 50 mM in 2eq.HCl Tocris Bioscience 4561
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4561
      Calcitonin and Related Receptors Tocris Bioscience 4561
      CGRP Receptor MedChem Express HY-10095
      GPCR/G protein MedChem Express HY-10095
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-10095
      Olcegepant(BIBN 4096; BIBN 4096BS) is the first potent and selective non-peptide antagonist of the calcitonin gene-related peptide 1 (CGRP1) receptor(IC50= 0.03 nM). MedChem Express
      Olcegepant(BIBN 4096; BIBN 4096BS) is the first potent and selective non-peptide antagonist of the calcitonin gene-related peptide 1 (CGRP1) receptor(IC50= 0.03 nM).; IC50 value: 0.03 nM; Target: CGRP1 receptor; Olcegepant(BIBN-4096; BIBN-4096BS) inhibits the release and action of Calcitonin Gene-Related Peptide (CGRP).Olcegepant is useful for treatment of acute attacks of migraine. MedChem Express HY-10095
      Olcegepant(BIBN 4096; BIBN 4096BS) is the first potent and selective non-peptide antagonist of the calcitonin gene-related peptide 1 (CGRP1) receptor(IC50= 0.03 nM).;IC50 value: 0.03 nM;Target: CGRP1 receptorOlcegepant(BIBN-4096; BIBN-4096BS) inhibits the release and action of Calcitonin Gene-Related Peptide (CGRP).Olcegepant is useful for treatment of acute attacks of migraine. Olcegepant exhibiting a favorable biological profile was selected for initial clinical trials. A proof of concept study indicated that intravenous application of 19 was effective in the treatment of acute migraine headache. MedChem Express HY-10095
      Peptide Receptors Tocris Bioscience 4561
      Potent and selective CGRP receptor antagonist Tocris Bioscience 4561
      Potent and selective CGRP receptor antagonist (IC50 values are 0.03 and 6.4 nM for human and rat CGRP receptors respectively). Displays high affinity for human CGRP receptors (Ki = 14.4 pM); exhibits no significant affinity for 75 other receptors. Tocris Bioscience 4561
      Potent and selective CGRP receptor antagonist (IC50 values are 0.03 and 6.4 nM for human and rat CGRP receptors respectively). Displays high affinity for human CGRP receptors (Ki = 14.4 pM); exhibits no significant affinity for 75 other receptors. Tocris Bioscience 4561

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 1091.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.9±3.0 kJ/mol
Flash Point: 614.1±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 210.2±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.55
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 580.7±3.0 cm3

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