KEGG   DRUG: Dabigatran etexilate
Entry
D07144                      Drug                                   
Name
Dabigatran etexilate (USAN/INN);
Pradaxa (TN)
Formula
C34H41N7O5
Exact mass
627.3169
Mol weight
627.73
Structure
Simcomp
Class
Blood modifier agent
 DG01950  Antithrombotic agent
  DG01511  Thrombin inhibitor
  DG03320  Direct oral anticoagulant (DOAC)
Transporter substrate
 DG01665  ABCB1 substrate
Remark
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
      D07144  Dabigatran etexilate (USAN/INN)
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01511  Thrombin inhibitor
    DG00164  Dabigatran
     D07144  Dabigatran etexilate
   DG03320  Direct oral anticoagulant (DOAC)
    DG00164  Dabigatran
     D07144  Dabigatran etexilate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00164  Dabigatran
    D07144  Dabigatran etexilate
Target-based classification of drugs [BR:br08310]
 Peptidases and inhibitors
  Serine peptidases
   Chymotrypsin family
    F2
     D07144  Dabigatran etexilate (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D07144
Prodrugs [br08324.html]
 D07144
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01511  Thrombin inhibitor
    DG00164  Dabigatran
   DG03320  Direct oral anticoagulant (DOAC)
    DG00164  Dabigatran
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00164  Dabigatran
Other DBs
CAS: 211915-06-9
PubChem: 51091483
ChEBI: 70746
LigandBox: D07144
NIKKAJI: J2.566.951G
LinkDB
KCF data

ATOM        46
            1   C1b C    34.3000  -17.2200
            2   C1a C    35.4900  -17.9200
            3   O7a O    33.0400  -17.9200
            4   C7a C    31.8500  -17.2200
            5   C1b C    30.6600  -17.9200
            6   C1b C    29.4700  -17.2200
            7   N1c N    28.2800  -17.9200
            8   C5a C    27.0900  -17.2200
            9   C8y C    25.9000  -17.9200
            10  O5a O    27.0900  -15.8200
            11  C8x C    24.6400  -17.2200
            12  C8y C    23.4500  -17.9200
            13  C8y C    23.4500  -19.3200
            14  C8x C    24.6400  -20.0200
            15  C8x C    25.9000  -19.3200
            16  O6a O    31.8500  -15.8200
            17  N5x N    22.1200  -17.5000
            18  C8y C    21.2800  -18.6200
            19  N4y N    22.1200  -19.8100
            20  C1a C    21.7000  -21.1400
            21  C1b C    19.9500  -18.6200
            22  N1b N    19.1800  -19.8800
            23  C8y C    17.7800  -19.8800
            24  C8x C    17.0800  -18.6200
            25  C8x C    15.6800  -18.6200
            26  C8y C    14.9800  -19.8100
            27  C8x C    15.6800  -21.0700
            28  C8x C    17.0800  -21.0700
            29  C2c C    13.5800  -19.8100
            30  N1a N    12.8800  -21.0700
            31  N2b N    12.8800  -18.6200
            32  C7a C    13.5800  -17.4300
            33  O7a O    14.9800  -17.4300
            34  O6a O    12.8800  -16.2400
            35  C1b C    15.6800  -16.2400
            36  C1b C    17.0800  -16.2400
            37  C1b C    17.7800  -15.0500
            38  C1b C    19.1800  -15.0500
            39  C1b C    19.8800  -13.7900
            40  C1a C    21.3500  -13.7900
            41  C8y C    28.2800  -19.3200
            42  N5x N    27.0900  -20.0200
            43  C8x C    27.0900  -21.4200
            44  C8x C    28.2800  -22.1200
            45  C8x C    29.4700  -21.4200
            46  C8x C    29.4700  -20.0200
BOND        49
            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

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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), PRADAXA (Bryant Ranch Prepack)
  Generic
DABIGATRAN (AvKARE), DABIGATRAN (Novadoz Pharmaceuticals LLC), DABIGATRAN ETEXILATE (Alembic Pharmaceuticals Limited), DABIGATRAN ETEXILATE (Alembic Pharmaceuticals), 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
723.3050
Mol weight
723.84
Structure
Simcomp
Class
Blood modifier agent
 DG01950  Antithrombotic agent
  DG01511  Thrombin inhibitor
  DG03320  Direct oral anticoagulant (DOAC)
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
  Network
nt06514  Coagulation cascade
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
   DG03320  Direct oral anticoagulant (DOAC)
    DG00164  Dabigatran
     D07082  Dabigatran etexilate mesylate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00164  Dabigatran
    D07082  Dabigatran etexilate mesylate
Drug classes [BR:br08332]
 Anticoagulant
  DG03320  Direct oral anticoagulant (DOAC)
   D07082  Dabigatran etexilate mesylate
Target-based classification of drugs [BR:br08310]
 Peptidases and inhibitors
  Serine peptidases
   Chymotrypsin family
    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
   DG03320  Direct oral anticoagulant (DOAC)
    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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