EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:39465 - timolol

ChEBI IDCHEBI:39465
ChEBI Nametimolol
Stars
Definition1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(−) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine.
Secondary ChEBI IDCHEBI:106362
Last Modified25 February 2016
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC13H24N4O3S
Net Charge0
Average Mass316.427
Monoisotopic Mass316.15691
SMILESCC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
InChIInChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
InChIKeyBLJRIMJGRPQVNF-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
timolol (CHEBI:39465) has parent hydride 1,2,5-thiadiazole (CHEBI:39469)
timolol (CHEBI:39465) is a morpholines (CHEBI:38785)
timolol (CHEBI:39465) is a thiadiazoles (CHEBI:38099)
Incoming Relation(s)
(R)-timolol (CHEBI:39466) is a timolol (CHEBI:39465)
(S)-timolol (anhydrous) (CHEBI:9599) is a timolol (CHEBI:39465)
IUPAC Name 
1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Manual XrefsDatabases
DB00373DrugBank
HMDB0014517HMDB
LSM-4397LINCS
Registry NumbersSources
Beilstein:555286Beilstein