KEGG   DRUG: Dabigatran etexilate mesylate
Entry
D07082                      Drug                                   
Name
Dabigatran etexilate mesylate (USAN);
Dabigatran etexilate methanesulfonate (JAN);
Dabigatran etexilate mesilate;
Pradaxa (TN)
Product
PRADAXA (A-S Medication Solutions), PRADAXA (Boehringer Ingelheim Pharmaceuticals), PRADAXA (Boehringer Ingelheim Pharmaceuticals)
  Generic
DABIGATRAN ETEXILATE (American Health Packaging), DABIGATRAN ETEXILATE (Apotex Corp.), DABIGATRAN ETEXILATE (Ascend Laboratories), DABIGATRAN ETEXILATE (Camber Pharmaceuticals), DABIGATRAN ETEXILATE (XLCare Pharmaceuticals)
Formula
C34H41N7O5. CH4SO3
Exact mass
723.305
Mol weight
723.8389
Structure
Simcomp
Class
Blood modifier agent
 DG01950  Antithrombotic agent
  DG01511  Thrombin inhibitor
Transporter substrate
 DG01665  ABCB1 substrate
Remark
Therapeutic category: 3339
ATC code: B01AE07
Chemical structure group: DG00164
Product (DG00164): D07082<JP/US>
Efficacy
Anticoagulant, Thrombin inhibitor
Comment
Active form of prodrug: Dabigatran [DR:D09707]
Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation
Target
F2 [HSA:2147] [KO:K01313]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04610  Complement and coagulation cascades
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07049  Antithrombosis agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AE Direct thrombin inhibitors
     B01AE07 Dabigatran etexilate
      D07082  Dabigatran etexilate mesylate (USAN) <JP/US>
USP drug classification [BR:br08302]
 Blood Products and Modifiers
  Anticoagulants
   Direct Thrombin Inhibitors
    Dabigatran
     D07082  Dabigatran etexilate mesylate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  33  Blood and body fluid agents
   333  Anticoagulants
    3339  Others
     D07082  Dabigatran etexilate mesylate (USAN); Dabigatran etexilate methanesulfonate (JAN)
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01511  Thrombin inhibitor
    DG00164  Dabigatran
     D07082  Dabigatran etexilate mesylate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00164  Dabigatran
    D07082  Dabigatran etexilate mesylate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Serine peptidases
    F2
     D07082  Dabigatran etexilate mesylate (USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D07082
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07082
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D07082
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D07082
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D07082
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01511  Thrombin inhibitor
    DG00164  Dabigatran
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00164  Dabigatran
Other DBs
CAS: 872728-81-9
PubChem: 51091424
LigandBox: D07082
LinkDB
KCF data

ATOM        51
            1   C1b C    24.1160  -15.2681
            2   C1a C    25.3344  -15.9715
            3   O7a O    22.8977  -15.9715
            4   C7a C    21.6964  -15.2777
            5   C1b C    20.5032  -15.9666
            6   C1b C    19.3061  -15.2752
            7   N1c N    18.1108  -15.9653
            8   C5a C    16.9148  -15.2746
            9   C8y C    15.7190  -15.9650
            10  O5a O    16.9148  -13.8614
            11  C8x C    14.5234  -15.2744
            12  C8y C    13.3048  -15.9776
            13  C8y C    13.3046  -17.3845
            14  C8x C    14.5004  -18.0750
            15  C8x C    15.7188  -17.3718
            16  O6a O    21.6963  -13.8615
            17  N5x N    11.9669  -15.5428
            18  C8y C    11.1398  -16.6807
            19  N4y N    11.9666  -17.8191
            20  C1a C    11.5351  -19.1457
            21  C1b C     9.7662  -16.6804
            22  N1b N     9.0649  -17.8945
            23  C8y C     7.6561  -17.8942
            24  C8x C     6.9427  -16.6582
            25  C8x C     5.5358  -16.6580
            26  C8y C     4.8323  -17.8763
            27  C8x C     5.5457  -19.1124
            28  C8x C     6.9526  -19.1125
            29  C2c C     3.4354  -17.8761
            30  N1a N     2.7342  -19.0904
            31  N2b N     2.7297  -16.6536
            32  C7a C     3.4247  -15.4505
            33  O7a O     4.8419  -15.4506
            34  O6a O     2.7365  -14.2582
            35  C1b C     5.5334  -14.2538
            36  C1b C     6.9522  -14.2539
            37  C1b C     7.6433  -13.0578
            38  C1b C     9.0625  -13.0579
            39  C1b C     9.7534  -11.8618
            40  C1a C    11.1728  -11.8619
            41  C8y C    18.1200  -17.3710
            42  N5x N    16.9307  -18.0683
            43  C8x C    16.9400  -19.4691
            44  C8x C    18.1577  -20.1613
            45  C8x C    19.3471  -19.4640
            46  C8x C    19.3377  -18.0633
            47  S4a S    31.0083  -15.9012
            48  O1d O    31.0091  -17.3080
            49  O1d O    30.9780  -14.4946
            50  O1d O    32.4150  -15.8856
            51  C1a C    29.6015  -15.9168
BOND        53
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    9  15 1
            16    4  16 2
            17   12  17 1
            18   17  18 2
            19   18  19 1
            20   13  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 2
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43    7  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   47  48 2
            51   47  49 2
            52   47  50 1
            53   47  51 1

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