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CHEBI:3133 - bitolterol

ChEBI IDCHEBI:3133
ChEBI Namebitolterol
Stars
DefinitionThe di-4-toluate ester of (±)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a β2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema.
Last Modified22 February 2017
DownloadsMolfile
FormulaC28H31NO5
Net Charge0
Average Mass461.558
Monoisotopic Mass461.22022
SMILESCc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3
InChIKeyFZGVEKPRDOIXJY-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
beta-adrenergic agonist  An agent that selectively binds to and activates β-adrenergic receptors.
Applications:
bronchodilator agent  An agent that causes an increase in the expansion of a bronchus or bronchial tubes.
anti-asthmatic drug  A drug used to treat asthma.
beta-adrenergic agonist  An agent that selectively binds to and activates β-adrenergic receptors.
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
ChEBI Ontology
Outgoing Relation(s)
bitolterol (CHEBI:3133) has role anti-asthmatic drug (CHEBI:49167)
bitolterol (CHEBI:3133) has role bronchodilator agent (CHEBI:35523)
bitolterol (CHEBI:3133) has role prodrug (CHEBI:50266)
bitolterol (CHEBI:3133) has role β-adrenergic agonist (CHEBI:35522)
bitolterol (CHEBI:3133) is a carboxylic ester (CHEBI:33308)
bitolterol (CHEBI:3133) is a diester (CHEBI:51307)
bitolterol (CHEBI:3133) is a ethanolamines (CHEBI:23981)
bitolterol (CHEBI:3133) is a secondary alcohol (CHEBI:35681)
bitolterol (CHEBI:3133) is a secondary amino compound (CHEBI:50995)
Incoming Relation(s)
bitolterol mesylate (CHEBI:3134) has part bitolterol (CHEBI:3133)
(R)-bitolterol (CHEBI:59188) is a bitolterol (CHEBI:3133)
(S)-bitolterol (CHEBI:59189) is a bitolterol (CHEBI:3133)
IUPAC Name 
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)
INNs  Source
bitolterolChemIDplus
bitolterolumChemIDplus
bitolterolWHO MedNet
bitoltérolWHO MedNet
Synonyms  Source
4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluateChemIDplus
bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene esterChEBI
4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluateChEBI
Manual XrefsDatabases
C06853KEGG COMPOUND
D07534KEGG DRUG
DB00901DrugBank
DE2015573Patent
US4138581Patent
BitolterolWikipedia
384DrugCentral
Registry NumbersSources
Reaxys:2229527Reaxys
CAS:30392-40-6KEGG COMPOUND
CAS:30392-40-6ChemIDplus
Citations