KEGG   DRUG: Sitagliptin hydrochloride
Entry
D13055                      Drug                                   
Name
Sitagliptin hydrochloride;
Sitagliptin monohydrochloride monohydrate;
Brynovin (TN)
Formula
C16H15F6N5O. HCl. H2O
Exact mass
461.1053
Mol weight
461.79
Structure
Class
Antidiabetic agent
 DG02044  Hypoglycemic agent
  DG01601  DPP-4 inhibitor
Remark
ATC code: A10BH01
Chemical structure group: DG00118
Product (DG00118): D08516<US> D06645<JP/US>
Efficacy
Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  Disease
Type 2 diabetes mellitus [DS:H00409]
Target
DPP4 (CD26) [HSA:1803] [KO:K01278]
  Pathway
hsa04974  Protein digestion and absorption
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A10 DRUGS USED IN DIABETES
   A10B BLOOD GLUCOSE LOWERING DRUGS, EXCL. INSULINS
    A10BH Dipeptidyl peptidase 4 (DPP-4) inhibitors
     A10BH01 Sitagliptin
      D13055  Sitagliptin hydrochloride
Drug groups [BR:br08330]
 Antidiabetic agent
  DG02044  Hypoglycemic agent
   DG01601  DPP-4 inhibitor
    DG00118  Sitagliptin
     D13055  Sitagliptin hydrochloride
Target-based classification of drugs [BR:br08310]
 Peptidases and inhibitors
  Serine peptidases
   Prolyl oligopeptidase family
    DPP4 (CD26)
     D13055  Sitagliptin hydrochloride
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D13055
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D13055
Drug groups [BR:br08330]
 Antidiabetic agent
  DG02044  Hypoglycemic agent
   DG01601  DPP-4 inhibitor
    DG00118  Sitagliptin
Other DBs
CAS: 862156-92-1
PubChem: 505917328
LinkDB
KCF data

ATOM        30
            1   C8y C    10.1728  -13.6805
            2   C8x C    10.1728  -15.0836
            3   C8y C    11.3655  -15.7852
            4   C8y C    12.6283  -15.0836
            5   C8x C    12.6283  -13.6805
            6   C8y C    11.3655  -12.9789
            7   X   F    11.3655  -11.5758
            8   X   F    11.3655  -17.1883
            9   X   F     8.9802  -12.9789
            10  C1b C    13.8210  -15.7852
            11  C1c C    15.0838  -15.0836
            12  C1b C    16.2063  -15.7852
            13  C5a C    17.3990  -15.0836
            14  N1y N    18.5916  -15.7852
            15  O5a O    17.3990  -13.6805
            16  N1a N    15.0838  -13.6805
            17  C1x C    18.5916  -17.1883
            18  C1x C    19.8544  -17.8899
            19  N4y N    21.0471  -17.1883
            20  C8y C    21.0471  -15.7852
            21  C1x C    19.8544  -15.0836
            22  C8y C    22.3801  -17.6093
            23  N5x N    23.2219  -16.4868
            24  N5x N    22.3801  -15.3643
            25  C1d C    22.3801  -19.0124
            26  X   F    22.3801  -20.4155
            27  X   F    23.7832  -19.0124
            28  X   F    20.9769  -19.0124
            29  O0  O    27.7821  -19.1527
            30  X   Cl   27.3000  -17.0100
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     6   7 1
            8     3   8 1
            9     1   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   11  16 1 #Up
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   14  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2
            27   22  25 1
            28   25  26 1
            29   25  27 1
            30   25  28 1

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