KEGG   DRUG: Telotristat ethyl
Entry
D09974                      Drug                                   
Name
Telotristat ethyl (USAN);
Xermelo (TN)
Formula
C27H26ClF3N6O3
Exact mass
574.1707
Mol weight
574.98
Structure
Simcomp
Remark
ATC code: A16AX15
Chemical structure group: DG02809
Product (DG02809): D09975<US>
Efficacy
Antidiarrheal, Tryptophan hydroxylase inhibitor
  Disease
Carcinoid syndrome [DS:H00034]
Comment
Treatment of carcinoid syndrome diarrhea
Target
TPH [HSA:7166 121278] [KO:K00502]
  Pathway
hsa04726  Serotonergic synapse
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A16 OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
   A16A OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
    A16AX Various alimentary tract and metabolism products
     A16AX15 Telotristat
      D09974  Telotristat ethyl (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Other monooxygenases
    TPH
     D09974  Telotristat ethyl (USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09974
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09974
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09974
Other DBs
CAS: 1033805-22-9
PubChem: 135626695
LigandBox: D09974
LinkDB
KCF data

ATOM        40
            1   C8y C    22.2600  -25.9000
            2   C8x C    22.2600  -27.3000
            3   C8x C    23.4500  -28.0000
            4   C8y C    24.7100  -27.3000
            5   C8y C    24.7100  -25.9000
            6   C8x C    23.4500  -25.2000
            7   C1c C    25.9000  -28.0000
            8   O2a O    27.0900  -27.3000
            9   C8y C    28.2800  -28.0000
            10  C1d C    25.9000  -29.4700
            11  X   F    24.7100  -30.1700
            12  X   F    27.0900  -30.1700
            13  X   F    25.9000  -30.8700
            14  N5x N    28.2800  -29.4700
            15  C8y C    29.5400  -30.1700
            16  N5x N    30.8000  -29.4700
            17  C8y C    30.8000  -28.0000
            18  C8x C    29.5400  -27.3000
            19  C8y C    31.9900  -27.3000
            20  C8x C    33.1800  -28.0000
            21  C8x C    34.4400  -27.3000
            22  C8y C    34.4400  -25.9000
            23  C8x C    33.2500  -25.2000
            24  C8x C    31.9900  -25.9000
            25  C1b C    35.6300  -25.2000
            26  C1c C    36.8200  -25.9000
            27  C7a C    38.0100  -25.2000
            28  O7a O    39.2000  -25.9000
            29  O6a O    38.0100  -23.8000
            30  N1a N    36.8200  -27.3000
            31  N4y N    25.9000  -25.2000
            32  C8x C    25.9000  -23.8000
            33  N5x N    27.2300  -25.6200
            34  C8y C    28.0700  -24.5000
            35  C8x C    27.2300  -23.3800
            36  C1a C    29.4700  -24.5000
            37  X   Cl   21.0700  -25.2000
            38  N1a N    29.5400  -31.5700
            39  C1b C    40.4181  -25.2099
            40  C1a C    41.5995  -25.9050
BOND        43
            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    7  10 1 #Up
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    9  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    9  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   19  24 2
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   26  30 1 #Up
            33    5  31 1
            34   32  31 1
            35   31  33 1
            36   33  34 2
            37   34  35 1
            38   32  35 2
            39   34  36 1
            40    1  37 1
            41   15  38 1
            42   28  39 1
            43   39  40 1

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