KEGG   DRUG: Denagliptin tosylate
Entry
D06578                      Drug                                   

Name
Denagliptin tosylate (USAN)
Formula
C20H18F3N3O. C7H8O3S
Exact mass
545.1596
Mol weight
545.5733
Structure
Class
Antidiabetic agent
 DG01601  DPP-4 inhibitor
 DG02044  Hypoglycemics
  DG01601  DPP-4 inhibitor
Efficacy
Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
Comment
Treatment of type 2 diabetes
Target
DPP4 (CD26) [HSA:1803] [KO:K01278]
  Pathway
hsa04974  Protein digestion and absorption
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Peptidyl-peptidases
    DPP4 (CD26)
     D06578  Denagliptin tosylate (USAN)
Other DBs
CAS: 811432-66-3
PubChem: 47208234
ChEMBL: CHEMBL2104962
LigandBox: D06578
LinkDB
KCF data

ATOM        38
            1   C8x C    42.6878  -31.0702
            2   C8y C    42.6878  -32.4694
            3   C8x C    41.4985  -33.1690
            4   C8x C    40.2392  -32.4694
            5   C8y C    40.2392  -31.0702
            6   C8x C    41.4985  -30.3706
            7   C8x C    37.8606  -32.4694
            8   C8y C    37.8606  -31.0702
            9   C1c C    39.0499  -30.3706
            10  C8x C    36.6013  -33.1690
            11  C8y C    35.4120  -32.4694
            12  C8x C    35.4120  -31.0702
            13  C8x C    36.6013  -30.3706
            14  X   F    43.8771  -33.1690
            15  X   F    34.2227  -33.1690
            16  C1c C    39.0499  -28.9714
            17  N1a N    37.8606  -28.2718
            18  C5a C    40.2392  -28.2718
            19  O5a O    41.4286  -28.9714
            20  N1y N    40.2392  -26.8727
            21  C1y C    39.1199  -26.0331
            22  C1x C    39.5396  -24.7039
            23  C1y C    40.9388  -24.7039
            24  C1x C    41.4286  -26.0331
            25  X   F    41.6384  -23.4446
            26  C3b C    37.7906  -26.4529
            27  N3a N    36.4614  -26.8027
            28  S4a S    47.1093  -31.2180
            29  C8y C    47.1093  -29.7918
            30  O1d O    47.1151  -32.6149
            31  C8x C    45.9229  -29.0788
            32  C8x C    48.2899  -29.0788
            33  C8x C    45.9229  -27.6529
            34  C8x C    48.2899  -27.6529
            35  C8y C    47.1093  -26.9398
            36  C1a C    47.1108  -25.5505
            37  O1d O    45.7094  -31.2209
            38  O1d O    48.5092  -31.2151
BOND        40
            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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1 #Down
            19   16  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   23  25 1 #Down
            28   21  26 1 #Down
            29   26  27 3
            30   28  29 1
            31   28  30 1
            32   29  31 1
            33   29  32 2
            34   31  33 2
            35   32  34 1
            36   33  35 1
            37   34  35 2
            38   35  36 1
            39   28  37 2
            40   28  38 2

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