KEGG   DRUG: Darunavir ethanolate
Entry
D06478                      Drug                                   

Name
Darunavir ethanolate (JAN);
Prezista (TN)
Product
Formula
C27H37N3O7S. C2H6O
Exact mass
593.2771
Mol weight
593.732
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
Therapeutic category: 6250
ATC code: J05AE10
Chemical structure group: DG00659
Product (DG00659): D06478<JP/US>
Product (mixture): D10832<JP/US> D11382<JP/US>
Efficacy
Antiviral, HIV protease inhibitor
  Disease
HIV-1 infection [DS:H01563]
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE10 Darunavir
      D06478  Darunavir ethanolate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Darunavir
    D06478  Darunavir ethanolate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D06478  Darunavir ethanolate (JAN)
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D06478  Darunavir ethanolate (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06478
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06478
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06478
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06478
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06478
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00659  Darunavir
Other DBs
CAS: 635728-49-3
PubChem: 47208134
ChEMBL: CHEMBL1201127
LigandBox: D06478
LinkDB
KCF data

ATOM        41
            1   C1y C    29.0717  -19.5380
            2   N1c N    20.7524  -20.1567
            3   C1b C    21.9212  -19.4692
            4   S4a S    19.5836  -19.4692
            5   C1c C    23.1588  -20.1567
            6   C8y C    18.3460  -20.1567
            7   C1c C    24.3276  -19.4692
            8   C1b C    24.3276  -18.0941
            9   N1b N    25.4964  -20.1567
            10  C8y C    23.1588  -17.4066
            11  C7a C    26.6652  -19.4692
            12  C8x C    21.9212  -18.0941
            13  C8x C    23.1588  -16.0315
            14  O7a O    27.9029  -20.1567
            15  O6a O    26.6652  -18.0941
            16  C8x C    20.7524  -17.4066
            17  C8x C    21.9212  -15.3440
            18  C8x C    20.7524  -16.0315
            19  C8x C    18.3460  -21.5319
            20  C8x C    17.1772  -22.2194
            21  C8y C    16.0084  -21.5319
            22  C8x C    16.0084  -20.1567
            23  C8x C    17.1772  -19.4692
            24  C1b C    20.7524  -22.5644
            25  O1a O    23.0901  -21.5319
            26  O3c O    20.5462  -18.5067
            27  O3c O    18.6211  -18.5067
            28  C1y C    30.3875  -19.9511
            29  C1y C    31.1867  -18.8492
            30  O2x O    30.3811  -17.7243
            31  C1x C    29.0555  -18.1442
            32  C1x C    31.2611  -21.0652
            33  C1x C    32.5070  -20.5774
            34  O2x O    32.5062  -19.2657
            35  N1a N    14.7708  -22.2194
            36  C1c C    21.9457  -23.2141
            37  C1a C    21.9457  -24.5908
            38  C1a C    23.1415  -22.5036
            39  C1b C    31.9200  -24.4300
            40  O1a O    33.1324  -25.1300
            41  C1a C    30.7076  -25.1300
BOND        43
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1 #Down
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   13  17 2
            16   16  18 2
            17   17  18 1
            18    6  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23    6  23 1
            24    2  24 1
            25    5  25 1 #Down
            26    4  26 2
            27    4  27 2
            28    1  14 1 #Up
            29    1  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33    1  31 1
            34   28  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   21  35 1
            39   24  36 1
            40   36  37 1
            41   36  38 1
            42   39  40 1
            43   39  41 1

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