KEGG   DRUG: TrelagliptinHelp
Entry
D10178                      Drug                                   

Name
Trelagliptin (USAN)
Formula
C18H20FN5O2
Exact mass
357.1601
Mol weight
357.3821
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antidiabetic agent
 DG01601  DPP-4 inhibitor
 DG02044  Hypoglycemics
  DG01601  DPP-4 inhibitor
Enzyme substrate
 DG01644  CYP2D6 substrate
Remark
Chemical structure group: DG01284
Product (DG01284): D10179<JP>
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
Metabolism
Enzyme: CYP2D6 [HSA:1565]
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Peptidyl-peptidases
    DPP4 (CD26)
     D10178  Trelagliptin (USAN)
BRITE hierarchy
Other DBs
CAS: 865759-25-7
PubChem: 135626896
ChEMBL: CHEMBL1650443
PDB-CCD: 6RL[PDBj]
LigandBox: D10178
LinkDB All DBs
KCF data Show

ATOM        26
            1   C8x C    23.8700  -25.9000
            2   C8y C    23.8700  -27.3000
            3   N4y N    22.6800  -28.0000
            4   C8y C    21.4200  -27.3000
            5   N4y N    21.4200  -25.9000
            6   C8y C    22.6800  -25.2000
            7   C1b C    20.2300  -25.2000
            8   C8y C    19.0400  -25.9000
            9   C8x C    19.0400  -27.3000
            10  C8y C    17.7800  -28.0000
            11  C8x C    16.5900  -27.3000
            12  C8x C    16.5900  -25.9000
            13  C8y C    17.7800  -25.2000
            14  C3b C    17.7800  -23.8000
            15  X   F    17.7800  -29.4000
            16  C1a C    22.6800  -29.4000
            17  O5x O    25.0600  -28.0000
            18  O5x O    20.2300  -28.0000
            19  N1y N    22.6800  -23.8000
            20  C1x C    21.4900  -23.1000
            21  C1y C    21.4900  -21.7000
            22  C1x C    22.6800  -21.0000
            23  C1x C    23.8700  -21.7000
            24  C1x C    23.8700  -23.1000
            25  N3a N    17.7800  -22.4000
            26  N1a N    20.2747  -21.0049
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   10  15 1
            17    3  16 1
            18    2  17 2
            19    4  18 2
            20    6  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   14  25 3
            28   21  26 1 #Down

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