Telcagepant potassiumProduct ingredient for Telcagepant

Show full entry for Telcagepant
Name
Telcagepant potassium
Drug Entry
Telcagepant

Telcagepant has been investigated for the treatment of Migraine. It is an antagonist of the receptor for calcitonin gene-related peptide (CGRP), a primary neuropeptide involved in the pathophysiology of migraine. CGRP and its receptors are found in areas of the central and peripheral nervous system that are important for the transmission of migraine pain. During migraine attacks, CGRP activates these receptors and facilitates the transmission of pain impulses.

See full entry for Telcagepant
Accession Number
DBSALT002159
Structure
Similar Structures
Synonyms
Telcagepant potassium
UNII
L303VER2NG
CAS Number
953077-35-5
Weight
Average: 650.692
Monoisotopic: 650.20422584
Chemical Formula
C28H32F5KN6O4
InChI Key
VESUVMGLUABQCA-LEVQAPRMSA-M
InChI
InChI=1S/C26H27F5N6O3.C2H6O.K/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-2-3;/h1-5,10,15-16,19H,6-9,11-14H2,(H2,32,33,34,39,40);3H,2H2,1H3;/q;;+1/p-1/t15-,19-;;/m1../s1
IUPAC Name
potassium 1-(1-{[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl}piperidin-4-yl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-3-ide ethanol
SMILES
[K+].CCO.FC1=C(F)C(=CC=C1)[C@@H]1CC[C@@H](NC(=O)N2CCC(CC2)N2C(=O)[N-]C3=C2C=CC=N3)C(=O)N(CC(F)(F)F)C1
ChemSpider
30791398
Predicted Properties
PropertyValueSource
Water Solubility0.105 mg/mLALOGPS
logP2.26ALOGPS
logP2.63Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.69Chemaxon
pKa (Strongest Basic)3.16Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area95.08 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity132.02 m3·mol-1Chemaxon
Polarizability51.76 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon