ChemSpider 2D Image | Telcagepant | C26H27F5N6O3

Telcagepant

  • Molecular FormulaC26H27F5N6O3
  • Average mass566.523 Da
  • Monoisotopic mass566.206482 Da
  • ChemSpider ID9494017
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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

1-piperidinecarboxamide, N-[(3R,6S)-6-(2,3-difluorophenyl)hexahydro-2-oxo-1-(2,2,2-trifluoroethyl)-1H-azepin-3-yl]-4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)- [ACD/Index Name]
781649-09-0 [RN]
8991
D42O649ALL
N-[(3R,6S)-6-(2,3-Difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-3-azepanyl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidinecarboxamide [ACD/IUPAC Name]
N-[(3R,6S)-6-(2,3-Difluorophényl)-2-oxo-1-(2,2,2-trifluoroéthyl)-3-azépanyl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-[(3R,6S)-6-(2,3-Difluorphenyl)-2-oxo-1-(2,2,2-trifluorethyl)-3-azepanyl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidincarboxamid [German] [ACD/IUPAC Name]
telcagepant [Spanish] [INN]
telcagépant [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MK-0974 [DBID]
CHEMBL236593 [DBID]
MK 0974 [DBID]
MK0974 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      CGRP Receptor MedChem Express HY-32709
      GPCR/G protein MedChem Express HY-32709
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-32709
      MK-0974(Telcagepant) is a highly potent, selective, and orally bioavailable CGRP receptor antagonist with Ki values of 0.77 nM and 1.2 nM for human and rhesus CGRP receptors respectively; displays MedChem Express http://www.medchemexpress.com/Triptonide.html
      MK-0974(Telcagepant) is a highly potent, selective, and orally bioavailable CGRP receptor antagonist with Ki values of 0.77 nM and 1.2 nM for human and rhesus CGRP receptors respectively; displays >1500-fold lower affinity for the canine and rat receptors.; IC50 value: 0.77/1.2 nM(Human and rhesus CGRP) [1]; Target: CGRP receptor; in vitro: MK-0974 is a potent antagonist of the human (K(i) = 0.77 nM) and rhesus (K(i) = 1.2 nM) CGRP receptors but displays >1500-fold lower affinity for the canine and rat receptors as determined via (125)I-human CGRP competition binding assays [1]. MedChem Express HY-32709
      MK-0974(Telcagepant) is a highly potent, selective, and orally bioavailable CGRP receptor antagonist with Ki values of 0.77 nM and 1.2 nM for human and rhesus CGRP receptors respectively; displays >1500-fold lower affinity for the canine and rat receptors.;IC50 value: 0.77/1.2 nM(Human and rhesus CGRP) [1];Target: CGRP receptor;In vitro: MK-0974 is a potent antagonist of the human (K(i) = 0.77 nM) and rhesus (K(i) = 1.2 nM) CGRP receptors but displays >1500-fold lower affinity for the canine and rat receptors as determined via (125)I-human CGRP competition binding assays [1]. [(3)H]MK-0974 displayed reversible and saturable binding to both SK-N-MC membranes and rhesus cerebellum with a K(D) of 1.9 nM and 1.3 nM, respectively [2].;In vivo: In monkeys, MK-0974 displayed moderate clearance (14-20 ml min(-1) kg(-1)), while oral bioavailability was 6%. The pharmacokinetics of MK-0974 remained linear across 0.5-10 mg kg(-1) intravenous dose in monkeys, but the oral area under the plasma MedChem Express HY-32709

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 64.80
ACD/KOC (pH 5.5): 671.79
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.80
ACD/KOC (pH 7.4): 734.01
Polar Surface Area: 98 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 380.6±5.0 cm3

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