KEGG   DRUG: SelegilineHelp
Entry
D03731                      Drug                                   

Name
Selegiline (USAN/INN);
Emsam (TN)
Product
Formula
C13H17N
Exact mass
187.1361
Mol weight
187.2808
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01568  MAO inhibitor
  DG01512  Monoamine oxidase B inhibitor
 DG01967  Antiparkinson agent
Enzyme substrate
 DG01638  CYP2A6 substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A substrate
Remark
Same as: C07245
ATC code: N04BD01
Chemical structure group: DG00864
Product (DG00864): D03731<US> D00785<JP/US>
Efficacy
Antidepressant, Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
  Disease
Major depressive disorder [DS:H01646]
Comment
Antiparkinsonian in combination with levodopa/carbidopa
Target
MAOB [HSA:4129] [KO:K00274]
  Pathway
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP2B6 [HSA:1555], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]; CYP2A6 [HSA:1548]
Interaction
Drug interaction
Structure map
map07027  Antidepressants
map07057  Antiparkinsonian agents
map07216  Catecholamine transferase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BD Monoamine oxidase B inhibitors
     N04BD01 Selegiline
      D03731  Selegiline (USAN/INN) <US>
USP drug classification [BR:br08302]
 Antidepressants
  Monoamine Oxidase Inhibitors
   Selegiline
    D03731  Selegiline (USAN/INN)
 Antiparkinson Agents
  Monoamine Oxidase B (MAO-B) Inhibitors
   Selegiline
    D03731  Selegiline (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Amine oxidases
    MAOB
     D03731  Selegiline (USAN/INN) <US>
BRITE hierarchy
Other DBs
CAS: 14611-51-9
PubChem: 17397820
ChEBI: 9086
ChEMBL: CHEMBL972
DrugBank: DB01037
LigandBox: D03731
NIKKAJI: J34.132K
LinkDB All DBs
KCF data Show

ATOM        14
            1   C8y C    32.2700  -17.9200
            2   C1b C    33.4600  -17.2900
            3   C8x C    32.2700  -19.3900
            4   C8x C    31.0100  -17.2200
            5   C1c C    34.6500  -17.9900
            6   C8x C    31.0100  -20.0900
            7   C8x C    29.8200  -17.9200
            8   N1c N    34.6500  -19.3900
            9   C1a C    35.9100  -17.2900
            10  C8x C    29.8200  -19.3900
            11  C1b C    35.8400  -20.0900
            12  C1a C    33.4600  -20.0900
            13  C3b C    37.1000  -19.3900
            14  C3a C    38.2200  -18.5500
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 3
            14    7  10 2

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