KEGG   DRUG: EntacaponeHelp
Entry
D00781                      Drug                                   

Name
Entacapone (JAN/USAN/INN);
Comtan (TN)
Product
  Generic
Formula
C14H15N3O5
Exact mass
305.1012
Mol weight
305.286
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01497  Catechol O-methyltransferase inhibitor
 DG01967  Antiparkinson agent
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]
Drug interaction
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 (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Antiparkinson Agents, Other
   Entacapone
    D00781  Entacapone (JAN/USAN/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 (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    COMT
     D00781  Entacapone (JAN/USAN/INN) <JP/US>
Drug classes of therapeutic agents [br08360.html]
 Neurological agents
  D00781
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  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
BRITE hierarchy
Other DBs
CAS: 130929-57-6
PubChem: 7847846
ChEBI: 4798
ChEMBL: CHEMBL953
DrugBank: DB00494
LigandBox: D00781
NIKKAJI: J506.416C
LinkDB All DBs
KCF data Show

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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