KEGG   DRUG: NaldemedineHelp
Entry
D10188                      Drug                                   

Name
Naldemedine (USAN/INN)
Formula
C32H34N4O6
Exact mass
570.2478
Mol weight
570.6356
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Gastrointestinal agent
 DG01770  Laxative
  DG01768  Opioid-induced laxative
Analgesic
 DG01586  Opioid receptor antagonist
Remark
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
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D10188  Naldemedine (USAN/INN)
BRITE hierarchy
Other DBs
PubChem: 135626906
ChEMBL: CHEMBL2105755
LigandBox: D10188
LinkDB All DBs
KCF data Show

ATOM        42
            1   C8y C    18.2376  -18.1136
            2   C8y C    18.2376  -19.4790
            3   C8y C    19.3981  -20.1617
            4   C8y C    20.6270  -19.4790
            5   C8x C    20.6270  -18.1136
            6   C8x C    19.3981  -17.4309
            7   C1z C    19.3981  -21.5271
            8   C1z C    20.6270  -22.2097
            9   C1y C    21.7875  -21.5271
            10  C1x C    21.7875  -20.1617
            11  C1y C    18.2376  -22.2097
            12  C2y C    18.2376  -23.5751
            13  C2y C    19.3981  -24.2578
            14  C1x C    20.6270  -23.5751
            15  O2x O    17.1453  -20.8444
            16  O1a O    17.0770  -17.4309
            17  O1a O    17.0770  -24.2578
            18  C5a C    19.3981  -25.6232
            19  N1b N    20.5587  -26.3058
            20  O5a O    18.2376  -26.3058
            21  C1d C    21.7193  -25.6232
            22  C1x C    20.6270  -20.8444
            23  N1y N    22.9481  -22.2097
            24  C1x C    22.9481  -20.8444
            25  O1a O    21.7875  -23.0972
            26  C1b C    24.3135  -22.2097
            27  C1y C    24.9961  -23.3703
            28  C1x C    24.9771  -24.7166
            29  C1x C    26.1636  -24.0411
            30  C8y C    22.9072  -26.2962
            31  O2x O    22.8937  -27.6711
            32  N5x N    24.1936  -28.1087
            33  C8y C    25.0115  -27.0077
            34  N5x N    24.2170  -25.8896
            35  C8y C    26.3611  -27.0218
            36  C8x C    27.0176  -28.1859
            37  C8x C    28.3828  -28.1998
            38  C8x C    29.0775  -27.0243
            39  C8x C    28.4211  -25.8601
            40  C8x C    27.0558  -25.8463
            41  C1a C    21.7081  -24.2578
            42  C1a C    22.8961  -24.9309
BOND        49
            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

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