KEGG   DRUG: BosentanHelp
Entry
D01227                      Drug                                   

Name
Bosentan (USAN);
Bosentan hydrate (JAN);
Tracleer (TN)
Product
Formula
C27H29N5O6S. H2O
Exact mass
569.1944
Mol weight
569.6293
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01502  Endothelin receptor antagonist
Enzyme substrate
 DG01642  CYP2C9 substrate
 DG01633  CYP3A substrate
Enzyme inducer
 DG02886  CYP2C9 inducer
 DG02853  CYP3A inducer
  DG01635  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]
Drug interaction
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
   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>
Drug classes of therapeutic agents [br08360.html]
 Cardiovascular agents
  D01227
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  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
BRITE hierarchy
Other DBs
CAS: 157212-55-0
PubChem: 7848290
ChEBI: 31300
DrugBank: DB00559
LigandBox: D01227
LinkDB All DBs
KCF data Show

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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