KEGG   DRUG: Clesacostat tromethamine
Entry
D11903                      Drug                                   

Name
Clesacostat tromethamine (USAN)
Formula
C28H30N4O5. C4H11NO3
Exact mass
623.2955
Mol weight
623.6966
Structure
Remark
Chemical structure group: DG03124
Efficacy
Acetyl-CoA carboxylase inhibitor
Comment
Treatment of nonalcoholic steatohepatitis (NASH)
Target
ACACA [HSA:31] [KO:K11262]
ACACB [HSA:32] [KO:K01946]
  Pathway
hsa00061  Fatty acid biosynthesis
hsa01212  Fatty acid metabolism
hsa04910  Insulin signaling pathway
hsa04922  Glucagon signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Ligases (EC6)
   Acetyl-CoA carboxylase
    ACACA
     D11903  Clesacostat tromethamine (USAN)
Other DBs
CAS: 2334472-62-5
LinkDB
KCF data

ATOM        45
            1   C8x C    11.6122  -17.6281
            2   C8y C    11.6122  -19.0272
            3   C8x C    12.8014  -19.7267
            4   C8x C    14.0605  -19.0272
            5   C8y C    14.0605  -17.6281
            6   C8x C    12.8014  -16.9286
            7   C6a C    10.4230  -19.7267
            8   O6a O     9.2338  -19.0272
            9   O6a O    10.4230  -21.1258
            10  C8y C    15.2497  -16.9286
            11  C8x C    16.4389  -17.6281
            12  C8y C    17.6981  -16.9286
            13  C8x C    17.6981  -15.5295
            14  C8y C    16.5089  -14.8300
            15  N5x N    15.2497  -15.5295
            16  O2a O    16.5089  -13.4309
            17  C1a C    17.6981  -12.7314
            18  C5a C    18.8873  -17.6281
            19  N1y N    20.0765  -16.9286
            20  O5a O    18.8873  -19.0272
            21  C1x C    21.2657  -17.6281
            22  C1x C    22.5248  -16.9286
            23  C1z C    22.5248  -15.5295
            24  C1x C    21.3356  -14.8300
            25  C1x C    20.0765  -15.5295
            26  C1x C    22.5248  -14.1305
            27  C1x C    23.7140  -16.2291
            28  C8y C    24.9732  -15.5295
            29  C8y C    24.9732  -14.1305
            30  C5x C    23.7140  -13.4309
            31  O5x O    23.7140  -12.0319
            32  C8x C    26.3023  -15.9493
            33  N5x N    27.1417  -14.8300
            34  N4y N    26.3023  -13.7108
            35  C1c C    26.7220  -12.3817
            36  C1a C    28.0511  -11.9619
            37  C1a C    25.8826  -11.2624
            38  C1b C    25.2700  -19.3900
            39  C1d C    26.4824  -20.0900
            40  O1a O    24.0576  -20.0900
            41  C1b C    27.6779  -19.3996
            42  O1a O    28.8653  -20.0851
            43  C1b C    26.4825  -21.4898
            44  N1a N    26.4824  -18.6900
            45  O1a O    27.6781  -22.1802
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     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   19  25 1
            28   26  23 1
            29   23  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   29  34 1
            39   34  35 1
            40   35  36 1
            41   35  37 1
            42   38  39 1
            43   38  40 1
            44   39  41 1
            45   41  42 1
            46   39  43 1
            47   39  44 1
            48   43  45 1

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