KEGG   DRUG: Clesacostat
Entry
D11902                      Drug                                   

Name
Clesacostat (USAN)
Formula
C28H30N4O5
Exact mass
502.2216
Mol weight
502.5616
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
     D11902  Clesacostat (USAN)
Other DBs
CAS: 1370448-25-1
LinkDB
KCF data

ATOM        37
            1   C8x C     9.9400  -15.1200
            2   C8y C     9.9400  -16.5200
            3   C8x C    11.1300  -17.2200
            4   C8x C    12.3900  -16.5200
            5   C8y C    12.3900  -15.1200
            6   C8x C    11.1300  -14.4200
            7   C6a C     8.7500  -17.2200
            8   O6a O     7.5600  -16.5200
            9   O6a O     8.7500  -18.6200
            10  C8y C    13.5800  -14.4200
            11  C8x C    14.7700  -15.1200
            12  C8y C    16.0300  -14.4200
            13  C8x C    16.0300  -13.0200
            14  C8y C    14.8400  -12.3200
            15  N5x N    13.5800  -13.0200
            16  O2a O    14.8400  -10.9200
            17  C1a C    16.0300  -10.2200
            18  C5a C    17.2200  -15.1200
            19  N1y N    18.4100  -14.4200
            20  O5a O    17.2200  -16.5200
            21  C1x C    19.6000  -15.1200
            22  C1x C    20.8600  -14.4200
            23  C1z C    20.8600  -13.0200
            24  C1x C    19.6700  -12.3200
            25  C1x C    18.4100  -13.0200
            26  C1x C    20.8600  -11.6200
            27  C1x C    22.0500  -13.7200
            28  C8y C    23.3100  -13.0200
            29  C8y C    23.3100  -11.6200
            30  C5x C    22.0500  -10.9200
            31  O5x O    22.0328   -9.5201
            32  C8x C    24.6415  -13.4526
            33  N5x N    25.4644  -12.3200
            34  N4y N    24.6415  -11.1874
            35  C1c C    25.0703   -9.8678
            36  C1a C    26.3918   -9.4384
            37  C1a C    24.2535   -8.7436
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     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

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