KEGG   DRUG: Sitagliptin phosphateHelp
Entry
D06645                      Drug                                   

Name
Sitagliptin phosphate (USAN);
Sitagliptin phosphate hydrate (JAN);
Sitagliptin phosphate monohydrate;
Januvia (TN)
Product
Formula
C16H15F6N5O. H3PO4. H2O
Exact mass
523.1055
Mol weight
523.3241
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Antidiabetic agent
 DG01601  DPP-4 inhibitor
Transporter substrate
 DG01665  P-glycoprotein substrate
Unclassified
 DG02044  Hypoglycemics
  DG01601  DPP-4 inhibitor
Remark
Therapeutic category: 
ATC code: 
Chemical group: 
Efficacy
Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  Disease
Type 2 diabetes mellitus [DS:H00409]
Comment
Mixture of Juvisync (TN)
Treatment of type 2 diabetes mellitus and related disorders
Target
DPP4 [HSA:1803] [KO:K01278]
  Pathway
Protein digestion and absorption
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
Transporter: ABCB1 [HSA:5243], SLC22A8 [HSA:9376]
Interaction
Drug interaction
Structure map
Antidiabetics
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
      D06645  Sitagliptin phosphate (USAN)
USP drug classification [BR:br08302]
 Blood Glucose Regulators
  Antidiabetic Agents
   Sitagliptin
    D06645  Sitagliptin phosphate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   396  Antidiabetic agents
    3969  Others
     D06645  Sitagliptin phosphate (USAN); Sitagliptin phosphate hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   dipeptidyl-peptidase 4 (DPP4)
    Sitagliptin
     D06645  Sitagliptin phosphate (USAN)
Cytochrome P450 interactions [BR:br08309]
 Transporter substrates
  ABCB1
   Sitagliptin
    D06645  Sitagliptin phosphate (USAN)
  OAT3
   Sitagliptin
    D06645  Sitagliptin phosphate (USAN)
Antidiabetics [br08361.html]
 D06645
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D06645
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06645
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06645
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06645
BRITE hierarchy
Other DBs
CAS: 
654671-77-9
PubChem: 
ChEMBL: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        34
            1   C8y C     8.1200  -12.2500
            2   C8x C     8.1200  -13.6500
            3   C8y C     9.3324  -14.3500
            4   C8y C    10.5449  -13.6500
            5   C8x C    10.5449  -12.2500
            6   C8y C     9.3324  -11.5500
            7   X   F     9.3324  -10.1502
            8   X   F     9.3324  -15.7498
            9   X   F     6.9076  -11.5500
            10  C1b C    11.7760  -14.3610
            11  C1c C    12.9812  -13.6653
            12  C1b C    14.1635  -14.3481
            13  C5a C    15.3575  -13.6588
            14  N1y N    16.5454  -14.3448
            15  O5a O    15.3577  -12.2503
            16  N1a N    12.9816  -12.2504
            17  C1x C    16.5454  -15.7498
            18  C1x C    17.7578  -16.4498
            19  N4y N    18.9703  -15.7498
            20  C8y C    18.9703  -14.3448
            21  C1x C    17.7579  -13.6448
            22  C8y C    20.3065  -16.1840
            23  N5x N    21.1324  -15.0474
            24  N5x N    20.3065  -13.9107
            25  C1d C    20.3065  -17.5840
            26  X   F    20.3065  -18.9840
            27  X   F    21.6999  -17.5839
            28  X   F    18.9001  -17.5841
            29  P1b P    24.7529  -13.5722
            30  O1c O    26.0648  -13.5841
            31  O1c O    23.5239  -13.5841
            32  O1c O    24.8120  -15.0030
            33  O1c O    24.7882  -11.9456
            34  O0  O    25.6900  -17.7100
BOND        34
            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
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   29  33 2

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