SELEGILINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N04BD01
UNII 2K1V7GP655
EPA CompTox DTXSID6023575

Structure

InChI Key MEZLKOACVSPNER-GFCCVEGCSA-N
Smiles C#CCN(C)[C@H](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

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N
Molecular Weight 187.29
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 3.24
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Mechanism of Action Action Reference
Monoamine oxidase B inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.017-969 58.9 3.3-970 2-98.26
Unclassified protein
- 270 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 970-970 -
Homo sapiens
- 0.017-334 58.9 3.3-970 3.9-98.26
Mus musculus
- - - - 25-85.5
Papio papio
- - - - 93.33
Rattus norvegicus
- 6.11-969 - - -

Target Conservation

Protein: Monoamine oxidase B
Description: Amine oxidase [flavin-containing] B
Organism : Homo sapiens
P27338 ENSG00000069535

Cross References

Resources Reference
ChEBI 9086
ChEMBL CHEMBL972
DrugBank DB01037
DrugCentral 2429
FDA SRS 2K1V7GP655
Guide to Pharmacology 6639
KEGG C07245
PharmGKB PA451316
PubChem 26757
SureChEMBL SCHEMBL22232
ZINC ZINC000019632633
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