KEGG   DRUG: Bedaquiline fumarateHelp
Entry
D09873                      Drug                                   

Name
Bedaquiline fumarate (JAN/USAN);
Sirturo (TN)
Product
Formula
C32H31BrN2O2. C4H4O4
Exact mass
670.1678
Mol weight
671.5769
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antibacterial
 DG01966  Antitubercular
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 6222
ATC code: J04AK05
Chemical structure group: DG00644
Product (DG00644): D09873<JP/US>
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
ko00190  Oxidative phosphorylation
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug 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
      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
BRITE hierarchy
Other DBs
CAS: 845533-86-0
PubChem: 135626628
ChEBI: 72295
ChEMBL: CHEMBL2105700
LigandBox: D09873
LinkDB All DBs
KCF data Show

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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