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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β2-adrenoceptor Primary target of this compound Hs Antagonist Antagonist 9.7 pKi - 1
pKi 9.7 [1]