KEGG   DRUG: D07538Help
Entry
D07538                      Drug                                   

Name
Bosentan (INN)
Formula
C27H29N5O6S
Exact mass
551.1839
Mol weight
551.6141
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Endothelin antagonist;
Antihypertensive
Remark
ATC code: 
Drug group: 
Target
endothelin receptor type A antagonist [HSA:1909] [KO:K04197];
endothelin receptor type B antagonist [HSA:1910] [KO:K04198]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04916  Melanogenesis  
 
Metabolism
Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
Transporter: SLCO1B1 [HSA:10599]
Interaction
CYP induction: CYP3A [HSA:1576 1577 1551], CYP2C9 [HSA:1559]
Transporter inhibition: ABCB11 (BSEP) [HSA:8647]
Drug interaction
Structure map
Angiotensin receptor and endothelin receptor antagonists
Other map
Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C02 ANTIHYPERTENSIVES
   C02K OTHER ANTIHYPERTENSIVES
    C02KX Other antihypertensives
     C02KX01 Bosentan
      D07538  Bosentan (INN)
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Pulmonary Antihypertensives
   Bosentan
    D07538  Bosentan (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Endothelin
    endothelin receptor type A
     Bosentan
      D07538  Bosentan (INN)
    endothelin receptor type B
     Bosentan
      D07538  Bosentan (INN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP2C9
   Bosentan
    D07538  Bosentan (INN)
  CYP2C19
   Bosentan
    D07538  Bosentan (INN)
  CYP3A4
   Bosentan
    D07538  Bosentan (INN)
 Inducers
  CYP2C9
   Bosentan
    D07538  Bosentan (INN)
  CYP3A4
   Bosentan
    D07538  Bosentan (INN)
  CYP3A
   Bosentan
    D07538  Bosentan (INN)
BRITE hierarchy
Other DBs
CAS: 
147536-97-8
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        39
            1   C8y C    16.8194  -13.8223
            2   C8x C    15.6323  -13.1240
            3   C8x C    14.3753  -13.8223
            4   C8y C    14.3753  -15.2189
            5   C8x C    15.6323  -15.9172
            6   C8x C    16.8194  -15.2189
            7   N5x N    18.0065  -15.9172
            8   C8y C    19.2635  -15.2189
            9   N1b N    19.2636  -13.8223
            10  O2a O    21.6377  -18.0121
            11  C1b C    21.6377  -19.4087
            12  C1b C    22.8248  -20.1070
            13  O1a O    24.0120  -19.4087
            14  C8x C    24.0120  -18.0121
            15  C8x C    22.8248  -17.3138
            16  C8y C    16.8194  -18.0121
            17  N5x N    15.6323  -17.3138
            18  C8x C    14.3753  -18.0121
            19  C8x C    14.3753  -19.4087
            20  C8x C    15.6323  -20.1070
            21  N5x N    16.8194  -19.4087
            22  C8y C    18.0065  -17.3138
            23  N5x N    19.1936  -18.0121
            24  C8y C    22.8248  -15.9172
            25  C8x C    25.2691  -17.3138
            26  C8x C    25.2689  -15.9172
            27  C8y C    24.0120  -15.2189
            28  C8y C    20.4506  -15.9172
            29  C8y C    20.4506  -17.3138
            30  O2a O    21.6377  -15.2189
            31  O2a O    24.0118  -13.8223
            32  C1d C    13.1882  -15.9172
            33  O3c O    19.1238  -12.2162
            34  C1a C    25.2689  -13.1240
            35  S4a S    18.0065  -13.1240
            36  O3c O    16.6797  -12.2162
            37  C1a C    12.0011  -15.2189
            38  C1a C    13.1882  -17.3138
            39  C1a C    12.0011  -16.6155
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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