| Entry |
|
|---|
| Name |
Bedaquiline fumarate (JAN/USAN);
Sirturo (TN)
|
|---|
| Product |
|
|---|
| Formula |
C32H31BrN2O2. C4H4O4
|
|---|
| Exact mass |
670.1678
|
|---|
| Mol weight |
671.5769
|
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| Structure |
   |
|---|
| Simcomp |
 |
|---|
| Class |
Antibacterial
DG01966 Antitubercular
Metabolizing enzyme substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Therapeutic category: | 6222 |
| Product (DG00644): | D09873<JP/US> |
|
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| Efficacy |
Antibacterial (tuberculostatic), ATP synthase inhibitor |
|---|
| Disease |
Pulmonary multi-drug resistant tuberculosis [DS: H01472] |
|---|
| Comment |
Inhibit the membrane-bound ATP synthase of Mycobacterium tuberculosis.
Treatment of tuberculosis
|
|---|
| Target |
ATP synthase subunit C [KO: K02110] |
|---|
| Pathway |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
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| Interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
J ANTIINFECTIVES FOR SYSTEMIC USE
J04 ANTIMYCOBACTERIALS
J04A DRUGS FOR TREATMENT OF TUBERCULOSIS
J04AK Other drugs for treatment of tuberculosis
J04AK05 Bedaquiline
D09873 Bedaquiline fumarate (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
Antimycobacterials
Antituberculars
Bedaquiline
D09873 Bedaquiline fumarate (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
6 Agents against pathologic organisms and parasites
62 Chemotherapeutics
622 Tuberculosis preparations
6222 Isoniazids
D09873 Bedaquiline fumarate (JAN/USAN)
Antiinfectives [br08350.html]
Antibacterials
D09873
New drug approvals in the USA [br08319.html]
New molecular entities and new therapeutic biological products
D09873
New drug approvals in Europe [br08329.html]
European public assessment reports (EPAR) authorised medicine
D09873
New drug approvals in Japan [br08318.html]
Drugs with new active ingredients
D09873
New drug approvals in the USA, Europe and Japan [br08328.html]
Approval dates by FDA, EMA and PMDA
D09873
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| Other DBs |
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| LinkDB |
 |
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| KCF data |
ATOM 45
1 C8x C 22.3300 -30.6600
2 C8x C 22.3300 -32.0600
3 C8y C 23.5900 -32.7600
4 C8x C 24.7800 -32.0600
5 C8y C 24.7800 -30.6600
6 C8y C 23.5900 -29.9600
7 C8x C 26.0400 -29.9600
8 C8y C 26.0400 -28.5600
9 C8y C 24.7800 -27.8600
10 N5x N 23.5900 -28.5600
11 C1c C 27.2300 -27.8600
12 C1d C 28.4200 -28.5600
13 C8y C 27.2300 -26.4600
14 O2a O 24.7800 -26.4600
15 C1a C 23.5900 -25.7600
16 C1b C 29.6100 -27.8600
17 C8y C 28.4200 -29.9600
18 C1b C 30.8000 -28.5600
19 N1c N 31.9900 -27.8600
20 C1a C 33.1800 -28.5600
21 C1a C 31.9900 -26.4600
22 C8x C 27.1600 -30.6600
23 C8x C 27.1600 -32.0600
24 C8x C 28.4200 -32.7600
25 C8y C 29.6100 -32.0600
26 C8y C 29.6100 -30.6600
27 C8x C 30.8700 -32.7600
28 C8x C 32.0600 -32.0600
29 C8x C 32.0600 -30.6600
30 C8x C 30.8700 -29.9600
31 C8x C 28.4200 -25.7600
32 C8x C 28.4200 -24.3600
33 C8x C 27.2300 -23.6600
34 C8x C 26.0400 -24.3600
35 C8x C 26.0400 -25.7600
36 O1a O 29.6100 -29.2600
37 X Br 23.5900 -34.1600
38 C6a C 37.5900 -29.6800
39 C2b C 38.8024 -30.3800
40 O6a O 36.3776 -30.3800
41 O6a O 37.5900 -28.2800
42 C2b C 39.9979 -29.6896
43 C6a C 41.1853 -30.3751
44 O6a O 42.3765 -29.6871
45 O6a O 41.1855 -31.7798
BOND 48
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 6 10 1
12 8 11 1
13 11 12 1
14 11 13 1 #Up
15 9 14 1
16 14 15 1
17 12 16 1
18 12 17 1
19 16 18 1
20 18 19 1
21 19 20 1
22 19 21 1
23 17 22 2
24 22 23 1
25 23 24 2
26 24 25 1
27 25 26 2
28 17 26 1
29 25 27 1
30 27 28 2
31 28 29 1
32 29 30 2
33 26 30 1
34 13 31 2
35 31 32 1
36 32 33 2
37 33 34 1
38 34 35 2
39 13 35 1
40 12 36 1 #Down
41 3 37 1
42 38 39 1
43 38 40 1
44 38 41 2
45 39 42 2
46 42 43 1
47 43 44 1
48 43 45 2
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