KEGG   DRUG: Telotristat
Entry
D09973                      Drug                                   
Name
Telotristat (USAN/INN)
Formula
C25H22ClF3N6O3
Exact mass
546.1394
Mol weight
546.93
Structure
Simcomp
Remark
ATC code: A16AX15
Chemical structure group: DG02809
Product (DG02809): D09975<US>
Efficacy
Antidiarrheal, Tryptophan hydroxylase inhibitor
Comment
Treatment of carcinoid syndrome and related disorders
Target
TPH [HSA:7166 121278] [KO:K00502]
  Pathway
hsa00380  Tryptophan metabolism
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
      D09973  Telotristat (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Other monooxygenases
    TPH
     D09973  Telotristat (USAN/INN)
Other DBs
CAS: 1033805-28-5
PubChem: 135626694
ChEBI: 177736
LigandBox: D09973
LinkDB
KCF data

ATOM        38
            1   C8y C    14.4200  -19.4600
            2   C8x C    14.4200  -20.8600
            3   C8x C    15.6100  -21.5600
            4   C8y C    16.8700  -20.8600
            5   C8y C    16.8700  -19.4600
            6   C8x C    15.6100  -18.7600
            7   C1c C    18.0600  -21.5600
            8   O2a O    19.2500  -20.8600
            9   C8y C    20.4400  -21.5600
            10  C1d C    18.0600  -22.9600
            11  X   F    16.8700  -23.6600
            12  X   F    19.2500  -23.6600
            13  X   F    18.0600  -24.3600
            14  N5x N    20.4400  -22.9600
            15  C8y C    21.7000  -23.6600
            16  N5x N    22.8900  -22.9600
            17  C8y C    22.8900  -21.5600
            18  C8x C    21.7000  -20.8600
            19  C8y C    24.0800  -20.8600
            20  C8x C    25.2700  -21.5600
            21  C8x C    26.5300  -20.8600
            22  C8y C    26.5300  -19.4600
            23  C8x C    25.3400  -18.7600
            24  C8x C    24.0800  -19.4600
            25  C1b C    27.7200  -18.7600
            26  C1c C    28.9100  -19.4600
            27  C6a C    30.1000  -18.7600
            28  O6a O    31.2900  -19.4600
            29  O6a O    30.1000  -17.3600
            30  N1a N    28.9100  -20.8600
            31  N4y N    18.0600  -18.7600
            32  C8x C    18.0600  -17.3600
            33  N5x N    19.3900  -19.1800
            34  C8y C    20.2300  -18.0600
            35  C8x C    19.3900  -16.9400
            36  C1a C    21.6300  -18.0600
            37  X   Cl   13.2047  -18.7649
            38  N1a N    21.7000  -25.0600
BOND        41
            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

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