KEGG   DRUG: Naldemedine tosylateHelp
Entry
D10478                      Drug                                   

Name
Naldemedine tosylate (JAN/USAN);
Naldemedine tosilate
Product
Formula
C32H34N4O6. C7H8O3S
Exact mass
742.2673
Mol weight
742.8372
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Gastrointestinal agent
 DG01770  Laxative
  DG01768  Opioid-induced laxative
Analgesic
 DG01586  Opioid receptor antagonist
Metabolizing enzyme 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
Drug 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 antagonist
     A06AH05 Naldemedine
      D10478  Naldemedine tosylate (JAN/USAN) <JP/US>
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)
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
BRITE hierarchy
Other DBs
CAS: 1345728-04-2
PubChem: 172232571
ChEMBL: CHEMBL3039508
LinkDB All DBs
KCF data Show

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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