KEGG   DRUG: Naldemedine tosylate
Entry
D10478                      Drug                                   
Name
Naldemedine tosylate (JAN/USAN);
Naldemedine tosilate;
Symproic (TN)
Product
SYMPROIC (BioDelivery Sciences International)
Formula
C32H34N4O6. C7H8O3S
Exact mass
742.2673
Mol weight
742.8372
Structure
Simcomp
Class
Analgesic
 DG01586  Opioid receptor antagonist
Gastrointestinal agent
 DG01770  Laxative
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 2359
ATC code: A06AH05
Chemical structure group: DG01342
Product (DG01342): D10478<JP/US>
Efficacy
Anti-emetic, Laxative, Opioid receptor antagonist
Comment
Treatment of opioid-induced gastrointestinal symptoms
Target
OPRM1 [HSA:4988] [KO:K04215]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa05032  Morphine addiction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A06 DRUGS FOR CONSTIPATION
   A06A DRUGS FOR CONSTIPATION
    A06AH Peripheral opioid receptor antagonists
     A06AH05 Naldemedine
      D10478  Naldemedine tosylate (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Anti-constipation Agents
   Naldemedine
    D10478  Naldemedine tosylate (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   235  Purgatives, clysters
    2359  Others
     D10478  Naldemedine tosylate (JAN/USAN)
Drug groups [BR:br08330]
 Analgesic
  DG01586  Opioid receptor antagonist
   DG01342  Naldemedine
    D10478  Naldemedine tosylate
 Gastrointestinal agent
  DG01770  Laxative
   DG01342  Naldemedine
    D10478  Naldemedine tosylate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01342  Naldemedine
     D10478  Naldemedine tosylate
Drug classes [BR:br08332]
 Gastrointestinal agent
  DG01770  Laxative
   D10478  Naldemedine tosylate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D10478  Naldemedine tosylate (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10478
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10478
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10478
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10478
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10478
Drug groups [BR:br08330]
 Analgesic
  DG01586  Opioid receptor antagonist
   DG01342  Naldemedine
 Gastrointestinal agent
  DG01770  Laxative
   DG01342  Naldemedine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01342  Naldemedine
Other DBs
CAS: 1345728-04-2
PubChem: 172232571
LinkDB
KCF data

ATOM        53
            1   C8y C    16.2400  -12.0400
            2   C8y C    16.2400  -13.3700
            3   C8y C    17.3600  -14.0700
            4   C8y C    18.6200  -13.3700
            5   C8x C    18.6200  -12.0400
            6   C8x C    17.3600  -11.3400
            7   C1z C    17.3600  -15.4700
            8   C1z C    18.6200  -16.1000
            9   C1y C    19.7400  -15.4700
            10  C1x C    19.7400  -14.0700
            11  C1y C    16.2400  -16.1000
            12  C2y C    16.2400  -17.5000
            13  C2y C    17.3600  -18.2000
            14  C1x C    18.6200  -17.5000
            15  O2x O    15.1200  -14.7700
            16  O1a O    15.0500  -11.3400
            17  O1a O    15.0500  -18.2000
            18  C5a C    17.3600  -19.5300
            19  N1b N    18.5500  -20.2300
            20  O5a O    16.2400  -20.2300
            21  C1d C    19.6700  -19.5300
            22  C1x C    18.6200  -14.7700
            23  N1y N    20.9300  -16.1000
            24  C1x C    20.9300  -14.7700
            25  O1a O    19.7400  -17.0100
            26  C1b C    22.2600  -16.1000
            27  C1y C    22.9600  -17.2900
            28  C1x C    22.9600  -18.6200
            29  C1x C    24.1500  -17.9200
            30  C8y C    20.8600  -20.2300
            31  O2x O    20.8600  -21.5600
            32  N5x N    22.1900  -22.0500
            33  C8y C    22.9600  -20.9300
            34  N5x N    22.1900  -19.8100
            35  C8y C    24.3600  -20.9300
            36  C8x C    24.9900  -22.1200
            37  C8x C    26.3200  -22.1200
            38  C8x C    27.0200  -20.9300
            39  C8x C    26.3900  -19.7400
            40  C8x C    25.0600  -19.7400
            41  C1a C    19.6700  -18.2000
            42  C1a C    20.8600  -18.8300
            43  C8x C    28.4200  -18.4800
            44  C8x C    28.4200  -19.8800
            45  C8y C    29.6800  -20.5800
            46  C8x C    30.8700  -19.8800
            47  C8x C    30.8700  -18.4800
            48  C8y C    29.6800  -17.7800
            49  S4a S    29.6800  -16.3800
            50  O1d O    31.0800  -16.3800
            51  O1d O    28.2800  -16.3800
            52  O1d O    29.6800  -14.9800
            53  C1a C    29.6800  -21.9800
BOND        60
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 1
            17    2  15 1
            18   11  15 1 #Down
            19    1  16 1
            20   12  17 1
            21   13  18 1
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25    7  22 1 #Up
            26    9  23 1 #Up
            27   23  24 1
            28   22  24 1
            29    8  25 1 #Up
            30   23  26 1
            31   26  27 1
            32   28  29 1
            33   29  27 1
            34   27  28 1
            35   21  30 1
            36   30  31 1
            37   31  32 1
            38   32  33 2
            39   33  34 1
            40   30  34 2
            41   33  35 1
            42   35  36 2
            43   36  37 1
            44   37  38 2
            45   38  39 1
            46   39  40 2
            47   35  40 1
            48   21  41 1
            49   21  42 1
            50   43  44 2
            51   44  45 1
            52   45  46 2
            53   46  47 1
            54   47  48 2
            55   43  48 1
            56   48  49 1
            57   49  50 2
            58   49  51 2
            59   49  52 1
            60   45  53 1

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