| Entry |
|
|---|
| Name |
Bedaquiline (USAN/INN) |
|---|
| Formula |
C32H31BrN2O2
|
|---|
| Exact mass |
554.1569
|
|---|
| Mol weight |
555.5047
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Antibacterial
DG01966 Antitubercular
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Product (DG00644): | D09873<JP/US> |
|
|---|
| Efficacy |
Antibacterial (tuberculostatic), ATP synthase inhibitor |
|---|
| 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]
|
|---|
| Interaction |
|
|---|
| 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
D09872 Bedaquiline (USAN/INN)
Drug groups [BR:br08330]
Antibacterial
DG01966 Antitubercular
DG00644 Bedaquiline
D09872 Bedaquiline
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00644 Bedaquiline
D09872 Bedaquiline
Antimicrobials [BR:br08307]
Antibacterials
Other antibacterials
Membrane-bound ATP synthase inhibitor
D09872 Bedaquiline (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D09872
Drug groups [BR:br08330]
Antibacterial
DG01966 Antitubercular
DG00644 Bedaquiline
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00644 Bedaquiline
Antimicrobials abbreviations [BR:br08327]
Antibacterials
Other antibacterials
Membrane-bound ATP synthase inhibitor
DG00644 Bedaquiline
|
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| Other DBs |
|
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| KCF data |
ATOM 37
1 C8x C 15.1900 -24.2900
2 C8x C 15.1900 -25.6900
3 C8y C 16.4024 -26.3900
4 C8x C 17.6149 -25.6900
5 C8y C 17.6149 -24.2900
6 C8y C 16.4024 -23.5900
7 C8x C 18.8273 -23.5900
8 C8y C 18.8273 -22.1900
9 C8y C 17.6149 -21.4900
10 N5x N 16.4024 -22.1900
11 C1c C 20.0418 -21.4888
12 C1d C 21.2383 -22.1798
13 C8y C 20.0418 -20.0902
14 O2a O 17.6149 -20.0902
15 C1a C 16.4213 -19.4010
16 C1b C 22.4251 -21.4946
17 C8y C 21.2384 -23.5897
18 C1b C 23.6166 -22.1828
19 N1c N 24.8060 -21.4961
20 C1a C 25.9962 -22.1835
21 C1a C 24.8062 -20.0902
22 C8x C 20.0048 -24.3023
23 C8x C 20.0051 -25.7023
24 C8x C 21.2177 -26.4020
25 C8y C 22.4513 -25.6894
26 C8y C 22.4510 -24.2894
27 C8x C 23.6639 -26.3891
28 C8x C 24.8762 -25.6888
29 C8x C 24.8758 -24.2888
30 C8x C 23.6632 -23.5891
31 C8x C 21.2379 -19.3995
32 C8x C 21.2378 -17.9995
33 C8x C 20.0253 -17.2996
34 C8x C 18.8292 -17.9903
35 C8x C 18.8293 -19.3903
36 O1a O 22.4507 -22.8798
37 X Br 16.4024 -27.7898
BOND 41
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
|
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