KEGG   DRUG: Entacapone
Entry
D00781                      Drug                                   
Name
Entacapone (JP18/USP/INN);
Comtan (TN)
Product
COMTAN (Almatica Pharma LLC)
  Generic
ENTACAPONE (Ajanta Pharma USA), ENTACAPONE (Alembic Pharmaceuticals Limited), ENTACAPONE (Alembic Pharmaceuticals), ENTACAPONE (American Health Packaging), ENTACAPONE (Aphena Pharma Solutions - Tennessee), ENTACAPONE (Aurobindo Pharma Limited), ENTACAPONE (AvPAK), ENTACAPONE (Lannett Company), ENTACAPONE (Macleods Pharmaceuticals Limited), ENTACAPONE (Major Pharmaceuticals), ENTACAPONE (NCS HealthCare of KY), ENTACAPONE (Sandoz), ENTACAPONE (Sun Pharmaceutical Industries)
Formula
C14H15N3O5
Exact mass
305.1012
Mol weight
305.29
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01497  Catechol O-methyltransferase inhibitor
 DG01967  Antiparkinson agent
  DG02909  COMT inhibitor
Metabolizing enzyme inhibitor
 DG01643  CYP2C9 inhibitor
Remark
Same as: C07943
Therapeutic category: 1169
ATC code: N04BX02
Product: D00781<JP/US>
Product (mixture): D10293<JP/US>
Efficacy
Antiparkinsonian, Antidyskinetic, COMT inhibitor
  Disease
Parkinson disease [DS:H00057]
Comment
Nitrocactechols
Target
COMT [HSA:1312] [KO:K00545]
  Pathway
hsa04728  Dopaminergic synapse
Interaction
CYP inhibition: CYP2C9 [HSA:1559]
Enzyme inhibition: COMT [HSA:1312]
Structure map
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
    N04BX Other dopaminergic agents
     N04BX02 Entacapone
      D00781  Entacapone (JP18/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Antiparkinson Agents, Other
   Entacapone
    D00781  Entacapone (JP18/USP/INN)
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
     D00781  Entacapone (JP18/USP/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01497  Catechol O-methyltransferase inhibitor
   D00781  Entacapone
  DG01967  Antiparkinson agent
   DG02909  COMT inhibitor
    D00781  Entacapone
 Metabolizing enzyme inhibitor
  DG01643  CYP2C9 inhibitor
   D00781  Entacapone
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D00781  Entacapone
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    COMT
     D00781  Entacapone (JP18/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00781  Entacapone
  D00781  Entacapone tablets
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D00781
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00781
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00781
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D00781
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00781
Other DBs
CAS: 130929-57-6
PubChem: 7847846
ChEBI: 4798
PDB-CCD: PD9[PDBj]
LigandBox: D00781
NIKKAJI: J506.416C
LinkDB
KCF data

ATOM        22
            1   C8y C    31.3202  -14.7134
            2   C8x C    32.5093  -14.0267
            3   C2b C    30.1199  -14.0267
            4   C8x C    31.3146  -16.1044
            5   C8y C    33.7153  -14.7134
            6   C2c C    28.9193  -14.7077
            7   C8y C    32.5093  -16.8027
            8   C8y C    33.7153  -16.1044
            9   N2b N    34.9158  -14.0267 #+
            10  C5a C    27.7247  -14.0208
            11  C3b C    28.9193  -16.0870
            12  O1a O    32.4565  -18.1878
            13  O1a O    34.9216  -16.7969
            14  O3a O    34.9216  -12.6357
            15  O3a O    36.1162  -14.7077 #-
            16  N1c N    26.5244  -14.7019
            17  O5a O    27.7305  -12.6300
            18  N3a N    28.8957  -17.8178
            19  C1b C    25.3297  -14.0093
            20  C1b C    26.5244  -16.0813
            21  C1a C    24.1293  -14.6961
            22  C1a C    25.3297  -16.7795
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 3
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22    7   8 1

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