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CHEBI:138033 - dotarizine

Default Structure
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DefinitionAn N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups.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:
serotonergic antagonist  Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
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.
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
dotarizinaChemIDplus
dotarizineChemIDplus
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