KEGG   DRUG: Selegiline hydrochloride
Entry
D00785                      Drug                                   
Name
Selegiline hydrochloride (JAN/USP);
Eldepryl (TN)
Product
  Generic
Formula
C13H17N. HCl
Exact mass
223.1128
Mol weight
223.7417
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01568  MAO inhibitor
  DG01512  Monoamine oxidase B inhibitor
 DG01967  Antiparkinson agent
Metabolizing enzyme substrate
 DG01638  CYP2A6 substrate
 DG02919  CYP2B6 substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 1169
ATC code: N04BD01
Chemical structure group: DG00864
Product (DG00864): D03731<US> D00785<JP/US>
Efficacy
Antiparkinsonian, Antidyskinetic, Monoamine oxidase B (MAO-B) inhibitor
  Disease
Parkinson disease [DS:H00057]
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
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
      D00785  Selegiline hydrochloride (JAN/USP) <JP/US>
USP drug classification [BR:br08302]
 Antidepressants
  Monoamine Oxidase Inhibitors
   Selegiline
    D00785  Selegiline hydrochloride (JAN/USP)
 Antiparkinson Agents
  Monoamine Oxidase B (MAO-B) Inhibitors
   Selegiline
    D00785  Selegiline hydrochloride (JAN/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D00785  Selegiline hydrochloride (JAN/USP)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01568  MAO inhibitor
   DG01512  Monoamine oxidase B inhibitor
    DG00864  Selegiline
     D00785  Selegiline hydrochloride
  DG01967  Antiparkinson agent
   DG00864  Selegiline
    D00785  Selegiline hydrochloride
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00864  Selegiline
    D00785  Selegiline hydrochloride
  DG02919  CYP2B6 substrate
   DG00864  Selegiline
    D00785  Selegiline hydrochloride
  DG01644  CYP2D6 substrate
   DG00864  Selegiline
    D00785  Selegiline hydrochloride
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00864  Selegiline
     D00785  Selegiline hydrochloride
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Amine oxidases
    MAOB
     D00785  Selegiline hydrochloride (JAN/USP) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00785
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01568  MAO inhibitor
   DG01512  Monoamine oxidase B inhibitor
    DG00864  Selegiline
  DG01967  Antiparkinson agent
   DG00864  Selegiline
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00864  Selegiline
  DG02919  CYP2B6 substrate
   DG00864  Selegiline
  DG01644  CYP2D6 substrate
   DG00864  Selegiline
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00864  Selegiline
Other DBs
CAS: 14611-52-0
PubChem: 7847850
ChEBI: 9087
LigandBox: D00785
NIKKAJI: J417.609J
KCF data

ATOM        15
            1   C8y C    20.0190  -16.4906
            2   C1b C    21.2208  -15.7904
            3   C8x C    20.0190  -17.8909
            4   C8x C    18.8113  -15.7904
            5   C1c C    22.4345  -16.4789
            6   C8x C    18.8113  -18.5968
            7   C8x C    17.5918  -16.4906
            8   N1c N    22.4402  -17.8849
            9   C1a C    23.6480  -15.7787
            10  C8x C    17.5918  -17.8909
            11  C1b C    23.6480  -18.5734
            12  C1a C    21.2151  -18.5734
            13  C3b C    24.8615  -17.8675
            14  C3a C    26.0764  -17.1787
            15  X   Cl   29.6041  -18.5267
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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KEGG   DRUG: Selegiline
Entry
D03731                      Drug                                   
Name
Selegiline (USAN/INN);
Emsam (TN)
Product
Formula
C13H17N
Exact mass
187.1361
Mol weight
187.2808
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01568  MAO inhibitor
  DG01512  Monoamine oxidase B inhibitor
 DG01967  Antiparkinson agent
Metabolizing enzyme substrate
 DG01638  CYP2A6 substrate
 DG02919  CYP2B6 substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 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
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)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01568  MAO inhibitor
   DG01512  Monoamine oxidase B inhibitor
    DG00864  Selegiline
     D03731  Selegiline
  DG01967  Antiparkinson agent
   DG00864  Selegiline
    D03731  Selegiline
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00864  Selegiline
    D03731  Selegiline
  DG02919  CYP2B6 substrate
   DG00864  Selegiline
    D03731  Selegiline
  DG01644  CYP2D6 substrate
   DG00864  Selegiline
    D03731  Selegiline
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00864  Selegiline
     D03731  Selegiline
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Amine oxidases
    MAOB
     D03731  Selegiline (USAN/INN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03731
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01568  MAO inhibitor
   DG01512  Monoamine oxidase B inhibitor
    DG00864  Selegiline
  DG01967  Antiparkinson agent
   DG00864  Selegiline
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00864  Selegiline
  DG02919  CYP2B6 substrate
   DG00864  Selegiline
  DG01644  CYP2D6 substrate
   DG00864  Selegiline
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00864  Selegiline
Other DBs
CAS: 14611-51-9
PubChem: 17397820
ChEBI: 9086
LigandBox: D03731
NIKKAJI: J34.132K
KCF data

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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