timolol   Click here for help

GtoPdb Ligand ID: 565

Synonyms: Timoptic®
Approved drug PDB Ligand
timolol is an approved drug (FDA (1981))
Compound class: Synthetic organic
Comment: Marketed formulations may contain timolol maleate (PubChem CID 5281056).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 107.98
Molecular weight 316.16
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C
Isomeric SMILES O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C
InChI InChI=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/t10-/m0/s1
InChI Key BLJRIMJGRPQVNF-JTQLQIEISA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1981))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
International Nonproprietary Names Click here for help
INN number INN
3415 timolol
Synonyms Click here for help
Timoptic®
Database Links Click here for help
BindingDB Ligand 25767
CAS Registry No. 26839-75-8
ChEMBL Ligand CHEMBL499
DrugBank Ligand DB00373
DrugCentral Ligand 4061
GtoPdb PubChem SID 135651263
PubChem CID 33624
RCSB PDB Ligand TIM
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SynPHARM 1888 (in complex with β2-adrenoceptor)
Wikipedia Timolol