KEGG   DRUG: Tropifexor
Entry
D11548                      Drug                                   

Name
Tropifexor (USAN)
Formula
C29H25F4N3O5S
Exact mass
603.1451
Mol weight
603.5845
Structure
Efficacy
Anti-inflammatory, Farnesoid X receptor (FXR) agonist
Comment
Treatment of non-alcoholic steatohepatitis
Target
NR1H4 (FXR) [HSA:9971] [KO:K08537]
  Pathway
hsa04976  Bile secretion
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D11548  Tropifexor (USAN)
Other DBs
CAS: 1383816-29-2
PubChem: 384585524
ChEMBL: CHEMBL4298169
PDB-CCD: GWF[PDBj]
LinkDB
KCF data

ATOM        42
            1   C8y C     7.7000  -15.1200
            2   C8x C     7.7000  -16.5200
            3   C8y C     8.8900  -17.2200
            4   C8y C    10.1500  -16.5200
            5   C8y C    10.1500  -15.1200
            6   C8x C     8.8900  -14.4200
            7   N5x N    11.4800  -16.9400
            8   C8y C    12.2500  -15.8200
            9   S2x S    11.4800  -14.7000
            10  N1y N    13.6500  -15.8200
            11  C1x C    15.9600  -15.6800
            12  C1y C    17.1500  -15.0500
            13  C1x C    18.4800  -15.6100
            14  C1y C    18.7600  -17.0100
            15  C1x C    15.6100  -17.0800
            16  C1x C    17.9200  -18.1300
            17  C1y C    16.5200  -18.1300
            18  X   F     8.8900  -18.6200
            19  C6a C     6.5100  -14.4200
            20  O6a O     5.3200  -15.1200
            21  O6a O     6.5100  -13.0200
            22  O2a O    19.9500  -17.7100
            23  C1b C    21.1400  -17.0100
            24  C8y C    22.3300  -17.7100
            25  C8y C    22.5400  -19.1100
            26  N5x N    23.8700  -19.3900
            27  O2x O    24.5700  -18.1300
            28  C8y C    23.6600  -17.1500
            29  C1y C    23.9400  -15.7500
            30  C1x C    24.8021  -14.6470
            31  C1x C    23.4335  -14.4657
            32  C8y C    21.5215  -20.0705
            33  C8x C    20.2806  -19.3848
            34  C8x C    19.0791  -20.1035
            35  C8x C    19.1008  -21.5033
            36  C8x C    20.3451  -22.1963
            37  C8y C    21.4766  -21.4776
            38  O2a O    22.7081  -22.1800
            39  C1d C    23.8915  -21.4884
            40  X   F    25.0920  -22.1732
            41  X   F    22.6791  -20.7884
            42  X   F    25.1039  -20.7884
BOND        48
            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 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   13  14 1
            13   11  15 1
            14   14  16 1
            15   12  13 1
            16   15  17 1
            17   11  12 1
            18   16  17 1
            19   17  10 1 #Up
            20   12  10 1 #Up
            21    3  18 1
            22    1  19 1
            23   19  20 1
            24   19  21 2
            25   14  22 1 #Down
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 1
            32   24  28 2
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  29 1
            37   25  32 1
            38   32  33 2
            39   33  34 1
            40   34  35 2
            41   35  36 1
            42   36  37 2
            43   32  37 1
            44   37  38 1
            45   38  39 1
            46   39  40 1
            47   39  41 1
            48   39  42 1

» Japanese version   » Back

DBGET integrated database retrieval system