KEGG   DRUG: Darunavir ethanolateHelp
Entry
D06478                      Drug                                   

Name
Darunavir ethanolate (JAN);
Prezista (TN)
Product
Formula
C27H37N3O7S. C2H6O
Exact mass
593.2771
Mol weight
593.732
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Antiviral
 DG01647  HIV protease inhibitor
Cyp substrate
 DG01633  CYP3A4 substrate
Cyp inhibitor
 DG01522  CYP3A4 inhibitor
Remark
Therapeutic category: 
ATC code: 
Chemical group: 
Activity
Antiviral, HIV protease inhibitor
Comment
Treatment of HIV infections
Target
HIV protease [CPD:C19849]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Drug interaction
Structure map
Anti-HIV agents
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)
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors
   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)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Protease inhibitor (PIs)
    Nonpeptidic
     Darunavir
      D06478  Darunavir ethanolate (JAN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A4
   Darunavir
    D06478  Darunavir ethanolate (JAN)
 CYP substrates
  CYP3A4
   Darunavir
    D06478  Darunavir ethanolate (JAN)
  CYP3A
   Darunavir
    D06478  Darunavir ethanolate (JAN)
Antivirals [br08351.html]
 D06478
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D06478
BRITE hierarchy
Other DBs
CAS: 
635728-49-3
PubChem: 
LigandBox: 
KCF data Show

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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