| Entry |
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| Name |
Bosentan (INN) |
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| Formula |
C27H29N5O6S
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| Exact mass |
551.1839
|
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| Mol weight |
551.6141
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| Structure |
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| Simcomp |
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| 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
|
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| Remark |
| Product (DG00266): | D01227<JP/US> |
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| Efficacy |
Antihypertensive, Endothelin receptor antagonist |
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| Target |
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
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| Metabolism |
Enzyme: CYP2C9 [HSA: 1559], CYP3A4 [HSA: 1576]
|
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| Interaction |
CYP induction: CYP2C9 [HSA: 1559], CYP3A4 [HSA: 1576]
|
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| Structure map |
| map07229 | Angiotensin receptor and endothelin receptor antagonists |
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| Other map |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
C CARDIOVASCULAR SYSTEM
C02 ANTIHYPERTENSIVES
C02K OTHER ANTIHYPERTENSIVES
C02KX Antihypertensives for pulmonary arterial hypertension
C02KX01 Bosentan
D07538 Bosentan (INN)
Drug groups [BR:br08330]
Cardiovascular agent
DG01502 Endothelin receptor antagonist
DG00266 Bosentan
D07538 Bosentan
Metabolizing enzyme substrate
DG01642 CYP2C9 substrate
DG00266 Bosentan
D07538 Bosentan
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00266 Bosentan
D07538 Bosentan
Metabolizing enzyme inducer
DG02886 CYP2C9 inducer
DG00266 Bosentan
D07538 Bosentan
DG02853 CYP3A/CYP3A4 inducer
DG01635 CYP3A4 inducer
DG00266 Bosentan
D07538 Bosentan
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Endothelin
EDNR
D07538 Bosentan (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D07538
Drug groups [BR:br08330]
Cardiovascular agent
DG01502 Endothelin receptor antagonist
DG00266 Bosentan
Metabolizing enzyme substrate
DG01642 CYP2C9 substrate
DG00266 Bosentan
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00266 Bosentan
Metabolizing enzyme inducer
DG02886 CYP2C9 inducer
DG00266 Bosentan
DG02853 CYP3A/CYP3A4 inducer
DG01635 CYP3A4 inducer
DG00266 Bosentan
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| Other DBs |
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| KCF data |
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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