KEGG   DRUG: Linaclotide
Entry
D09355                      Drug                                   

Name
Linaclotide (JAN/USAN);
Linzess (TN);
Constella (TN)
Product
Formula
C59H79N15O21S6
Exact mass
1525.3899
Mol weight
1526.7365
Structure
Simcomp
Sequence
Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr
(Disulfide bridge: 1-6, 2-10, 5-13)
  Type
Peptide
Class
Gastrointestinal agent
 DG01770  Laxative
Remark
Therapeutic category: 2399
ATC code: A06AX04
Chemical structure group: DG00079
Product (DG00079): D09355<JP/US>
Efficacy
Peristaltic accelerator, Enterotoxin receptor agonist
  Disease
Irritable bowel syndrome [DS:H01615]
Comment
Treatment of irritabele bowel syndrome with constipation (IBS-C), chronic constipation and other gastrointestinal disorders
Target
GUCY2C [HSA:2984] [KO:K12320]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A06 DRUGS FOR CONSTIPATION
   A06A DRUGS FOR CONSTIPATION
    A06AX Other drugs for constipation
     A06AX04 Linaclotide
      D09355  Linaclotide (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Anti-Constipation Agents
   Linaclotide
    D09355  Linaclotide (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   239  Miscellaneous
    2399  Others
     D09355  Linaclotide (JAN/USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Lyases (EC4)
   Phosphorus-oxygen lyases
    GUCY2C
     D09355  Linaclotide (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09355
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09355
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09355
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09355
Other DBs
CAS: 851199-59-2
PubChem: 96026035
ChEBI: 68551
ChEMBL: CHEMBL3301675 CHEMBL4303494
LigandBox: D09355
LinkDB
KCF data

ATOM        101
            1   C6a C     5.1100  -12.9500
            2   C1b C     6.3000  -13.6500
            3   C1b C     7.5600  -12.9500
            4   C1y C     8.7500  -13.6500
            5   N1x N     9.9400  -12.9500
            6   C5x C    11.2000  -13.6500
            7   C1y C    12.3900  -12.9500
            8   N1x N    13.5800  -13.6500
            9   C5x C    14.8400  -12.9500
            10  C1y C    16.0300  -13.6500
            11  C1x C    17.2200  -12.9500
            12  S3x S    18.4800  -13.6500
            13  S3x S    18.4800  -15.0500
            14  C1x C    17.2900  -15.7500
            15  C1y C    17.2900  -17.1500
            16  N1x N    16.1000  -17.8500
            17  C5x C    14.8400  -17.1500
            18  C1y C    13.6500  -17.8500
            19  N1x N    12.4600  -17.1500
            20  C5x C    11.2000  -17.8500
            21  C1y C    10.0100  -17.1500
            22  C1b C     8.8200  -17.8500
            23  O5x O    14.8400  -15.7500
            24  C1b C    13.6500  -21.9100
            25  O5x O    11.2000  -19.2500
            26  C8y C     8.8200  -19.2500
            27  N1x N    10.0100  -15.7500
            28  C5x C     8.7500  -15.0500
            29  O5x O    11.2000  -14.8400
            30  C1b C    12.3900  -11.5500
            31  O5x O    14.8400  -11.5500
            32  N1a N    16.0300  -14.8400
            33  S3a S    13.5800  -10.8500
            34  C5a C    18.4800  -17.8500
            35  N1b N    19.7400  -17.1500
            36  C1c C    20.9300  -17.8500
            37  C5a C    22.1200  -17.1500
            38  N1y N    23.3800  -17.8500
            39  O5a O    18.4800  -19.2500
            40  C8x C     7.6300  -19.9500
            41  C8x C     7.6300  -21.3500
            42  C8y C     8.8200  -22.0500
            43  C8x C    10.0100  -21.3500
            44  C8x C    10.0100  -19.9500
            45  O1a O     8.8200  -23.4500
            46  O5x O     7.6300  -15.7500
            47  O5a O    22.1200  -15.7500
            48  C1x C    23.3800  -19.2500
            49  C1x C    24.7100  -19.6700
            50  C1x C    25.4800  -18.5500
            51  C1y C    24.7100  -17.4300
            52  C5a C    25.1300  -16.1000
            53  O5a O    26.5300  -15.8200
            54  N1b N    24.2200  -15.0500
            55  C1c C    24.2200  -13.6500
            56  C5a C    25.4100  -12.9500
            57  C1a C    23.0300  -12.9500
            58  O5a O    26.6000  -13.6500
            59  N1b N    25.4100  -11.5500
            60  C1c C    24.2200  -10.8500
            61  C1b C    23.0300  -11.5500
            62  C5a C    24.2200   -9.4500
            63  S3a S    21.9100  -10.8500
            64  N1b N    25.4100   -8.7500
            65  C1c C    26.6000   -9.4500
            66  O5a O    23.0300   -8.7500
            67  C5a C    26.6000  -10.8500
            68  N1b N    27.8600  -11.5500
            69  C1b C    27.8600  -12.9500
            70  C1c C    27.7900   -8.7500
            71  O1a O    28.9800   -9.4500
            72  C1a C    27.7900   -7.3500
            73  S3a S    14.8400  -22.6100
            74  S3a S    25.0600  -22.6100
            75  C5a C    29.0500  -13.6500
            76  N1b N    29.0500  -19.8800
            77  O5a O    27.8600  -10.1500
            78  C1b C    20.3700  -19.2500
            79  C5a C    21.0700  -20.4400
            80  O5a O    22.4000  -20.4400
            81  N1a N    20.3000  -21.7000
            82  O5a O    30.2400  -12.9500
            83  C1c C    27.5800  -21.0000
            84  C1b C    26.1800  -21.0000
            85  C5a C    28.2800  -22.1900
            86  N1b N    29.6800  -22.1900
            87  C1c C    30.8700  -22.9600
            88  C1b C    32.1300  -22.2600
            89  O5a O    27.5800  -23.3800
            90  C6a C    30.8700  -24.3600
            91  O6a O    29.6800  -25.0600
            92  O6a O    32.0600  -25.0600
            93  C8y C    32.1300  -20.8600
            94  C8x C    33.3200  -20.1600
            95  C8x C    33.3200  -18.7600
            96  C8y C    32.1300  -18.0600
            97  C8x C    30.8700  -18.7600
            98  C8x C    30.8700  -20.1600
            99  O1a O    32.1300  -16.6600
            100 O6a O     3.9200  -13.6500
            101 O6a O     5.1100  -11.5500
BOND        106
            1     1   2 1
            2     2   3 1
            3     4   3 1 #Down
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   15  14 1 #Up
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 2
            25   22  26 1
            26   21  27 1 #Down
            27   27  28 1
            28   28   4 1
            29    6  29 2
            30    7  30 1 #Down
            31    9  31 2
            32   10  32 1 #Down
            33   30  33 1
            34   15  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   34  39 2
            40   26  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   26  44 1
            46   42  45 1
            47   28  46 2
            48   37  47 2
            49   38  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  38 1
            54   51  52 1 #Down
            55   52  53 2
            56   52  54 1
            57   54  55 1
            58   55  56 1
            59   55  57 1 #Up
            60   56  58 2
            61   56  59 1
            62   60  59 1 #Up
            63   60  61 1
            64   60  62 1
            65   33  63 1
            66   62  64 1
            67   64  65 1
            68   62  66 2
            69   65  67 1
            70   67  68 1
            71   68  69 1
            72   65  70 1
            73   70  71 1 #Up
            74   70  72 1
            75   24  73 1
            76   73  74 1
            77   69  75 1
            78   75  76 1
            79   63  61 1
            80   67  77 2
            81   36  78 1 #Down
            82   78  79 1
            83   79  80 2
            84   79  81 1
            85   75  82 2
            86   83  76 1
            87   83  84 1
            88   84  74 1
            89   83  85 1
            90   85  86 1
            91   87  86 1 #Up
            92   87  88 1
            93   85  89 2
            94   87  90 1
            95   90  91 1
            96   90  92 2
            97   88  93 1
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  97  98 1
            103  93  98 2
            104  96  99 1
            105   1 100 1
            106   1 101 2

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