CHEBI:180882 - Temelastine

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Temelastine
ChEBI ID CHEBI:180882
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H24BrN5O
Net Charge 0
Average Mass 442.361
Monoisotopic Mass 441.11642
InChI InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)
InChIKey OGEAASSLWZDQBM-UHFFFAOYSA-N
SMILES BrC=1C=C(C(=NC1)CCCCNC=2NC(=O)C(CC=3C=CC(=NC3)C)=CN2)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133).
ChEBI Ontology
Outgoing Temelastine (CHEBI:180882) is a pyrimidone (CHEBI:38337)
IUPAC Name
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one
Manual Xrefs Databases
50101 ChemSpider
D06063 KEGG DRUG
HMDB0240244 HMDB
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Registry Number Type Source
86181-42-2 CAS Registry Number ChemIDplus
Last Modified
23 January 2023