KEGG   DRUG: Bosentan
Entry
D01227                      Drug                                   

Name
Bosentan (USAN);
Bosentan hydrate (JAN);
Tracleer (TN)
Product
  Generic
Formula
C27H29N5O6S. H2O
Exact mass
569.1944
Mol weight
569.6293
Structure
Simcomp
Class
Cardiovascular agent
 DG01502  Endothelin receptor antagonist
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inducer
 DG02886  CYP2C9 inducer
 DG02853  CYP3A/CYP3A4 inducer
  DG01635  CYP3A4 inducer
Remark
Therapeutic category: 2190
ATC code: C02KX01
Chemical structure group: DG00266
Product (DG00266): D01227<JP/US>
Efficacy
Antihypertensive, Endothelin receptor antagonist
  Disease
Pulmonary arterial hypertension [DS:H01621]
Target
EDNR [HSA:1909 1910] [KO:K04197 K04198]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
Interaction
CYP induction: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
Structure map
map07229  Angiotensin receptor and endothelin receptor antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C02 ANTIHYPERTENSIVES
   C02K OTHER ANTIHYPERTENSIVES
    C02KX Antihypertensive for pulmonary arterial hypertension
     C02KX01 Bosentan
      D01227  Bosentan (USAN) <JP/US>
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Pulmonary Antihypertensives
   Endothelin Receptor Antagonists
    Bosentan
     D01227  Bosentan (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   219  Miscellaneous
    2190  Miscellaneous
     D01227  Bosentan (USAN); Bosentan hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Endothelin
    EDNR
     D01227  Bosentan (USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D01227
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01227
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D01227
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D01227
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01227
Other DBs
CAS: 157212-55-0
PubChem: 7848290
ChEBI: 31300
DrugBank: DB00559
LigandBox: D01227
LinkDB
KCF data

ATOM        40
            1   C8y C    29.0489  -21.7832
            2   C8x C    27.8386  -21.0866
            3   C8x C    26.6301  -21.7864
            4   C8y C    26.6320  -23.1827
            5   C8x C    27.8423  -23.8794
            6   C8x C    29.0507  -23.1795
            7   N5x N    30.2731  -23.8730
            8   C8y C    31.4763  -23.1692
            9   N1b N    31.4685  -21.7756
            10  O2a O    33.8684  -25.9698
            11  C1b C    33.8615  -27.3629
            12  C1b C    35.0645  -28.0655
            13  O1a O    36.2744  -27.3750
            14  C8x C    36.2815  -25.9819
            15  C8x C    35.0785  -25.2793
            16  C8y C    29.0558  -25.9556
            17  N5x N    27.8457  -25.2590
            18  C8x C    26.6372  -25.9588
            19  C8x C    26.6391  -27.3551
            20  C8x C    27.8494  -28.0517
            21  N5x N    29.0576  -27.3519
            22  C8y C    30.2660  -25.2661
            23  N5x N    31.4684  -25.9694
            24  C8y C    35.0858  -23.8870
            25  C8x C    37.4916  -25.2924
            26  C8x C    37.4987  -23.8993
            27  C8y C    36.2957  -23.1964
            28  C8y C    32.6795  -23.8801
            29  C8y C    32.6724  -25.2732
            30  O2a O    33.8894  -23.1895
            31  O2a O    36.3519  -21.7972
            32  C1d C    25.4182  -23.8659
            33  O3c O    31.3848  -20.2000
            34  C1a C    37.5550  -21.0937
            35  S4a S    30.2378  -21.0726
            36  O3c O    28.9291  -20.1931
            37  C1a C    24.2093  -23.1500
            38  C1a C    25.4028  -25.2700
            39  C1a C    24.2058  -24.5659
            40  O0  O    40.4119  -24.5062
BOND        42
            1    19  20 2
            2    20  21 1
            3    21  16 2
            4     2   3 2
            5     3   4 1
            6    22  16 1
            7    23  22 2
            8     4   5 2
            9     5   6 1
            10    6   1 2
            11   24  15 1
            12   14  25 1
            13   25  26 2
            14   26  27 1
            15   27  24 2
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   28  29 2
            20   29  10 1
            21   24  30 1
            22   30  28 1
            23    7  22 1
            24   23  29 1
            25   28   8 1
            26   14  15 2
            27   27  31 1
            28    4  32 1
            29    1   2 1
            30    7   8 2
            31    8   9 1
            32    9  35 1
            33   35  33 2
            34   35   1 1
            35   31  34 1
            36   16  17 1
            37   17  18 2
            38   35  36 2
            39   18  19 1
            40   32  37 1
            41   32  38 1
            42   32  39 1

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