CHEBI:60787 - (S)-timolol hemihydrate

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ChEBI Name (S)-timolol hemihydrate
ChEBI ID CHEBI:60787
ChEBI ASCII Name (S)-timolol hemihydrate
Definition A hydrate, which is the hemihydrate form of the (S)-(−) (more active) enantiomer of timolol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H50N8O7S2
Net Charge 0
Average Mass 650.85500
Monoisotopic Mass 650.32439
InChI InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1
InChIKey TWBNMYSKRDRHAT-RCWTXCDDSA-N
SMILES O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
Roles Classification
Biological Role(s): beta-adrenergic antagonist
An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety.
Application(s): antihypertensive agent
Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
anti-arrhythmia drug
A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.
beta-adrenergic antagonist
An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety.
antiglaucoma drug
Any drug which can be used to prevent or alleviate glaucoma, a disease in which the optic nerve is damaged, resulting in progressive, irreversible loss of vision. It is often, though not always, associated with increased pressure of the fluid in the eye.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (S)-timolol hemihydrate (CHEBI:60787) has part (S)-timolol (anhydrous) (CHEBI:9599)
(S)-timolol hemihydrate (CHEBI:60787) has role β-adrenergic antagonist (CHEBI:35530)
(S)-timolol hemihydrate (CHEBI:60787) has role anti-arrhythmia drug (CHEBI:38070)
(S)-timolol hemihydrate (CHEBI:60787) has role antiglaucoma drug (CHEBI:39456)
(S)-timolol hemihydrate (CHEBI:60787) has role antihypertensive agent (CHEBI:35674)
(S)-timolol hemihydrate (CHEBI:60787) is a hydrate (CHEBI:35505)
IUPAC Name
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol—water (2/1)
INN Source
timolol ChemIDplus
Synonyms Sources
timolol hemihydrate ChEBI
timolol·0.5H2O ChEBI
Brand Name Source
Betimol KEGG DRUG
Manual Xref Database
D00378 KEGG DRUG
View more database links
Registry Numbers Types Sources
6358559 Reaxys Registry Number Reaxys
91524-16-2 CAS Registry Number ChemIDplus
91524-16-2 CAS Registry Number NIST Chemistry WebBook
91524-16-2 CAS Registry Number KEGG DRUG
Last Modified
10 January 2011
General Comment
2011-01-10 A beta-adrenergic antagonist, (S)-timolol hemihydrate is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine.