KEGG   DRUG: Tenapanor hydrochlorideHelp
Entry
D11653                      Drug                                   

Name
Tenapanor hydrochloride (USAN);
Ibsrela (TN)
Formula
C50H66Cl4N8O10S2. 2HCl
Exact mass
1214.2631
Mol weight
1217.9705
Structure
Mol fileKCF fileDB search
Remark
Chemical structure group: DG03072
Efficacy
Constipation-related diseases agent, Sodium/hydrogen exchanger 3 inhibitor
  Disease
Irritable bowel syndrome with constipation [DS:H01615]
Comment
Treatment of constipation-related diseases, diseases of sodium and fluid overload
Target
SLC9A3 (NHE3) [HSA:6550] [KO:K12040]
  Pathway
hsa04978  Mineral absorption
Brite
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC9
    SLC9A3 (NHE3)
     D11653  Tenapanor hydrochloride (USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11653
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11653
BRITE hierarchy
Other DBs
CAS: 1234365-97-9
ChEMBL: CHEMBL3301627
LinkDB All DBs
KCF data Show

ATOM        76
            1   C8x C     2.9563  -13.5385
            2   C8y C     2.9563  -14.9414
            3   C8x C     4.1488  -15.6429
            4   C8y C     5.4114  -14.9414
            5   C8y C     5.4114  -13.5385
            6   C8y C     4.1488  -12.8371
            7   C1y C     6.6039  -15.6429
            8   C1x C     7.7963  -14.9414
            9   N1y N     7.7963  -13.5385
            10  C1x C     6.6039  -12.8371
            11  X   Cl    4.1488  -11.4342
            12  X   Cl    1.7638  -15.6429
            13  C1a C     9.0590  -12.8371
            14  C8y C     6.6039  -17.0458
            15  C8x C     5.4114  -17.7472
            16  C8x C     5.4114  -19.1502
            17  C8x C     6.6039  -19.8516
            18  C8y C     7.7963  -19.1502
            19  C8x C     7.7963  -17.7472
            20  S4a S     9.0590  -19.8516
            21  N1b N    10.2514  -19.1502
            22  C1b C    11.4439  -19.8516
            23  C1b C    12.6364  -19.1502
            24  O2a O    12.6364  -17.7472
            25  O3c O     8.2874  -21.0441
            26  O3c O     9.7604  -21.0441
            27  C1b C    13.8288  -17.0458
            28  C1b C    13.8288  -15.6429
            29  O2a O    15.0213  -14.9414
            30  C1b C    16.2138  -15.6429
            31  C1b C    16.2138  -17.0458
            32  N1b N    17.4063  -17.7472
            33  C5a C    17.4063  -19.1502
            34  N1b N    18.5987  -19.8516
            35  O5a O    16.2138  -19.8516
            36  C1b C    19.7912  -19.1502
            37  C1b C    20.9837  -19.8516
            38  C1b C    22.3866  -19.8516
            39  C8x C    40.5543  -13.4684
            40  C8y C    40.5543  -14.9414
            41  C8x C    39.3618  -15.6429
            42  C8y C    38.0290  -14.9414
            43  C8y C    38.0290  -13.4684
            44  C8y C    39.3618  -12.7669
            45  C1y C    36.8366  -15.6429
            46  C1x C    35.6441  -14.9414
            47  N1y N    35.6441  -13.4684
            48  C1x C    36.8366  -12.7669
            49  X   Cl   39.3618  -11.3640
            50  X   Cl   41.7468  -15.6429
            51  C1a C    34.4516  -12.7669
            52  C8y C    36.8366  -17.0458
            53  C8x C    38.0290  -17.7472
            54  C8x C    38.0290  -19.1502
            55  C8x C    36.8366  -19.8516
            56  C8y C    35.6441  -19.1502
            57  C8x C    35.6441  -17.7472
            58  S4a S    34.4516  -19.8516
            59  N1b N    33.2592  -19.1502
            60  C1b C    32.0667  -19.8516
            61  C1b C    30.8742  -19.1502
            62  O2a O    30.8742  -17.7472
            63  O3c O    35.1531  -21.0441
            64  O3c O    33.7502  -21.0441
            65  C1b C    29.6116  -17.0458
            66  C1b C    29.6116  -15.6429
            67  O2a O    28.4191  -14.9414
            68  C1b C    27.2266  -15.6429
            69  C1b C    27.2266  -17.0458
            70  N1b N    26.0342  -17.7472
            71  C5a C    26.0342  -19.1502
            72  N1b N    24.7715  -19.8516
            73  O5a O    27.2266  -19.8516
            74  C1b C    23.5791  -19.1502
            75  X   Cl   21.9100  -12.2500
            76  X   Cl   21.9100  -14.1400
BOND        79
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13    2  12 1
            14    9  13 1
            15    7  14 1 #Up
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 2
            28   20  26 2
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   43  48 1
            52   44  49 1
            53   40  50 1
            54   47  51 1
            55   45  52 1 #Down
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   52  57 1
            62   56  58 1
            63   58  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67   58  63 2
            68   58  64 2
            69   62  65 1
            70   65  66 1
            71   66  67 1
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   71  73 2
            78   72  74 1
            79   74  38 1

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