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CHEBI:75400 - calmidazolium

ChEBI IDCHEBI:75400
ChEBI Namecalmidazolium
Stars
DefinitionAn imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an antagonist of calmodulin, a calcium binding messenger protein.
Last Modified4 May 2023
Submitternamrata
DownloadsMolfile
FormulaC31H23Cl6N2O
Net Charge+1
Average Mass652.256
Monoisotopic Mass648.99361
SMILESClc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1
InChIKeyCTKNMSVWMRRCPW-UHFFFAOYSA-N
Roles Classification
Biological Roles:
calmodulin antagonist  An antagonist that interferes with the action of the calcium-binding messenger protein calmodulin.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
ChEBI Ontology
Outgoing Relation(s)
calmidazolium (CHEBI:75400) has role apoptosis inducer (CHEBI:68495)
calmidazolium (CHEBI:75400) has role calmodulin antagonist (CHEBI:130181)
calmidazolium (CHEBI:75400) is a imidazolium ion (CHEBI:59964)
Incoming Relation(s)
calmidazolium chloride (CHEBI:195198) has part calmidazolium (CHEBI:75400)
IUPAC Name 
1-[bis(4-chlorophenyl)methyl]-3-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazol-3-ium
Manual XrefsDatabases
ES2142703Patent
DE4014540Patent
LSM-5017LINCS
Registry NumbersSources
Reaxys:4073265Reaxys
CAS:95013-41-5ChemIDplus
Citations