EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:60787 - (S)-timolol hemihydrate

ChEBI IDCHEBI:60787
ChEBI Name(S)-timolol hemihydrate
Stars
ASCII Name(S)-timolol hemihydrate
DefinitionA hydrate, which is the hemihydrate form of the (S)-(−) (more active) enantiomer of timolol.
Last Modified10 January 2011
SubmitterGareth Owen
DownloadsMolfile
Formula2C13H24N4O3S.H2O
Net Charge0
Average Mass650.869
Monoisotopic Mass650.32439
SMILESCC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O
InChIInChI=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
InChIKeyTWBNMYSKRDRHAT-RCWTXCDDSA-N
Roles Classification
Biological Role:
beta-adrenergic antagonist  An agent that binds to but does not activate β-adrenergic receptors thereby blocking the actions of endogenous or exogenous β-adrenergic agonists. β-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety.
Applications:
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 β-adrenergic receptors thereby blocking the actions of endogenous or exogenous β-adrenergic agonists. β-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.
ChEBI Ontology
Outgoing Relation(s)
(S)-timolol hemihydrate (CHEBI:60787) has part (S)-timolol (anhydrous) (CHEBI:9599)
(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) has role β-adrenergic antagonist (CHEBI:35530)
(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
timololChemIDplus
Synonyms  Source
timolol hemihydrateChEBI
timolol·0.5H2OChEBI
Brand Name  Source
BetimolKEGG DRUG
Manual XrefsDatabases
D00378KEGG DRUG
Registry NumbersSources
Reaxys:6358559Reaxys
CAS:91524-16-2NIST Chemistry WebBook
CAS:91524-16-2ChemIDplus
CAS:91524-16-2KEGG DRUG