KEGG   DRUG: Bedaquiline fumarate
Entry
D09873                      Drug                                   

Name
Bedaquiline fumarate (JAN/USAN);
Sirturo (TN)
Product
Formula
C32H31BrN2O2. C4H4O4
Exact mass
670.1678
Mol weight
671.5769
Structure
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
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)
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
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09873
Other DBs
CAS: 845533-86-0
PubChem: 135626628
ChEBI: 72295
ChEMBL: CHEMBL2105700
LigandBox: D09873
LinkDB
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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