selegiline   Click here for help

GtoPdb Ligand ID: 6639

Synonyms: Eldepryl® | L-deprenalin | Otrasel® | Selegene® | Zelapar®
Approved drug
selegiline is an approved drug (FDA (1996))
Compound class: Synthetic organic
Comment: Marketed formulations may contain (PubChem CID 26758).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 3.24
Molecular weight 187.14
XLogP 2.66
No. Lipinski's rules broken 0
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Canonical SMILES CC(N(CC#C)C)Cc1ccccc1
Isomeric SMILES C[C@@H](N(CC#C)C)Cc1ccccc1
InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Monoamine oxidase B Primary target of this compound Hs Inhibitor Inhibition 5.7 – 6.0 pKi - 1-2
pKi 5.7 – 6.0 (Ki 1.96x10-6 – 9.7x10-7 M) [1-2]
Monoamine oxidase A Hs Inhibitor Inhibition 4.2 pKi - 2
pKi 4.2 (Ki 6.725x10-5 M) [2]