CHEBI:131488 - N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride

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ChEBI Name N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride
ChEBI ID CHEBI:131488
ChEBI ASCII Name N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride
Definition A hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information eMolecules:3714906
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Alectinib (INN), sold under the brand name Alecensa, is an anticancer medication that is used to treat non-small-cell lung cancer (NSCLC). It blocks the activity of anaplastic lymphoma kinase (ALK). It is taken by mouth. It was developed by Chugai Pharmaceutical Co. Japan, which is part of the Hoffmann-La Roche group. The most common side effects include constipation, muscle pain and edema (swelling) including of the ankles and feet, the face, the eyelids and the area around the eyes. Alectinib was approved for medical use in Japan in 2014, the United States in 2015, Canada in 2016, Australia in 2017, the European Union in 2017, and the United Kingdom in 2021.
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Formula C20H22BrCl2N3O2S
Net Charge 0
Average Mass 519.284
Monoisotopic Mass 516.99932
InChI InChI=1S/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H
InChIKey GELOGQJVGPIKAM-UHFFFAOYSA-N
SMILES Cl.Cl.[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1
Roles Classification
Biological Role(s): EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor
An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cAMP-dependent protein kinase (EC 2.7.11.11).
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ChEBI Ontology
Outgoing N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride (CHEBI:131488) has part N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) (CHEBI:131489)
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride (CHEBI:131488) has role EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor (CHEBI:85094)
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride (CHEBI:131488) is a hydrochloride (CHEBI:36807)
IUPAC Names
5-[(2-{[3-(4-bromophenyl)prop-2-en-1-yl]azaniumyl}ethyl)sulfamoyl]isoquinolin-2-ium dichloride
N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride
Synonyms Sources
H-89 dihydrochloride ChEBI
H-89 hydrochloride ChEBI
H-89·2HCl ChEBI
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide hydrochloride ChEBI
Manual Xref Database
H-89 Wikipedia
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Registry Number Type Source
8457569 Reaxys Registry Number Reaxys
Citation Type Source
26093361 PubMed citation Europe PMC
Last Modified
05 October 2020