KEGG   DRUG: Carmegliptin dihydrochloride
Entry
D09326                      Drug                                   

Name
Carmegliptin dihydrochloride (USAN)
Formula
C20H28FN3O3. 2HCl
Exact mass
449.1648
Mol weight
450.3749
Structure
Simcomp
Class
Antidiabetic agent
 DG01601  DPP-4 inhibitor
 DG02044  Hypoglycemics
  DG01601  DPP-4 inhibitor
Remark
Chemical structure group: DG01281
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)
     D09326  Carmegliptin dihydrochloride (USAN)
Other DBs
CAS: 813452-14-1
PubChem: 96026006
ChEMBL: CHEMBL2105633
LigandBox: D09326
LinkDB
KCF data

ATOM        29
            1   C8y C    18.8300  -24.4300
            2   C8y C    18.8300  -25.8300
            3   C8x C    20.0900  -26.5300
            4   C8y C    21.2800  -25.8300
            5   C8y C    21.2800  -24.4300
            6   C8x C    20.0900  -23.7300
            7   O2a O    17.6400  -23.7300
            8   C1a C    16.4500  -24.4300
            9   O2a O    17.6400  -26.5300
            10  C1a C    16.4500  -25.8300
            11  C1x C    22.4700  -26.5300
            12  C1x C    23.7300  -25.8300
            13  N1y N    23.7300  -24.4300
            14  C1y C    22.4700  -23.7300
            15  C1x C    24.9200  -23.7300
            16  C1y C    24.9200  -22.3300
            17  C1y C    23.7300  -21.6300
            18  C1x C    22.4700  -22.3300
            19  N1a N    23.7300  -20.1600
            20  N1y N    26.1800  -21.5600
            21  C1x C    27.3000  -22.4000
            22  C1y C    28.4200  -21.5600
            23  C1x C    28.0000  -20.2300
            24  C5x C    26.6000  -20.2300
            25  C1b C    29.7500  -21.9800
            26  X   F    30.7300  -21.0700
            27  O5x O    25.7600  -19.1100
            28  X   Cl   32.9000  -23.5900
            29  X   Cl   32.9000  -25.5500
BOND        30
            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     1   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   17  19 1 #Down
            22   16  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   22  25 1 #Down
            29   25  26 1
            30   24  27 2

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