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CHEBI:138033 - dotarizine

ChEBI IDCHEBI:138033
ChEBI Namedotarizine
Stars
DefinitionAn N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine.
Last Modified5 December 2017
SubmitterCharles Tapley Hoyt
DownloadsMolfile
FormulaC29H34N2O2
Net Charge0
Average Mass442.603
Monoisotopic Mass442.26203
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
InChIInChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
InChIKeyLRMJAFKKJLRDLE-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
calcium channel blocker  One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools.
serotonergic antagonist  Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
Applications:
serotonergic antagonist  Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
vasodilator agent  A drug used to cause dilation of the blood vessels.
ChEBI Ontology
Outgoing Relation(s)
dotarizine (CHEBI:138033) has role calcium channel blocker (CHEBI:38215)
dotarizine (CHEBI:138033) has role serotonergic antagonist (CHEBI:48279)
dotarizine (CHEBI:138033) has role vasodilator agent (CHEBI:35620)
dotarizine (CHEBI:138033) is a N-alkylpiperazine (CHEBI:46845)
dotarizine (CHEBI:138033) is a cyclic ketal (CHEBI:59779)
dotarizine (CHEBI:138033) is a dioxolane (CHEBI:39430)
IUPAC Name 
1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
INNs  Source
dotarizineChemIDplus
dotarizinaChemIDplus
dotarizineChemIDplus
dotarizinumChemIDplus
Synonyms  Source
1-(Diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazinSUBMITTER
FI-6026ChEBI
Manual XrefsDatabases
49929ChemSpider
DotarizineWikipedia
EP97340Patent
US4883797Patent
Registry NumbersSources
Reaxys:6879159Reaxys
CAS:84625-59-2ChemIDplus
Citations