KEGG   DRUG: Saquinavir mesylate
Entry
D01160                      Drug                                   
Name
Saquinavir mesylate (USP);
Saquinavir mesilate (JAN);
Invirase (TN)
Product
Formula
C38H50N6O5. CH4SO3
Exact mass
766.3724
Mol weight
766.9465
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
Remark
Same as: C12560
ATC code: J05AE01
Chemical structure group: DG00653
Product (DG00653): D01160<US>
Efficacy
Antiviral, HIV protease inhibitor
  Disease
HIV-1 infection [DS:H01563]
Target
HIV protease [KO:K22599]
  Pathway
ko03230  Viral genome structure
ko03250  Viral life cycle - HIV-1
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
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
     J05AE01 Saquinavir
      D01160  Saquinavir mesylate (USP) <US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Saquinavir
    D01160  Saquinavir mesylate (USP)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00653  Saquinavir
     D01160  Saquinavir mesylate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00653  Saquinavir
     D01160  Saquinavir mesylate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00653  Saquinavir
    D01160  Saquinavir mesylate
Drug classes [BR:br08332]
 Antiviral
  DG03107  Anti-HIV agent
   D01160  Saquinavir mesylate
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D01160  Saquinavir mesylate (USP) <US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01160
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01160
 Drug transporters
  D01160
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00653  Saquinavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00653  Saquinavir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00653  Saquinavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00653  Saquinavir
Other DBs
CAS: 149845-06-7
PubChem: 7848223
ChEBI: 32121
LigandBox: D01160
NIKKAJI: J943.253A
KCF data

ATOM        54
            1   S4a S    35.2171  -19.8824
            2   C1a C    33.8229  -19.8650
            3   O1d O    36.6116  -19.8767
            4   O1d O    35.2171  -18.4765
            5   O1d O    35.2114  -21.2826
            6   N1y N    27.3631  -17.7501
            7   C1y C    28.5708  -17.0476
            8   C1x C    27.3573  -19.1438
            9   C1b C    26.1552  -17.0476
            10  C1x C    29.7728  -17.7501
            11  C5a C    28.5708  -15.6539
            12  C1y C    28.5650  -19.8289
            13  C1c C    24.9475  -17.7443
            14  C1y C    29.7728  -19.1438
            15  N1b N    29.7786  -14.9630
            16  O5a O    27.3747  -14.9571
            17  C1x C    28.5592  -21.2168
            18  C1c C    23.7396  -17.0418
            19  O1a O    24.9416  -19.1380
            20  C1x C    30.9689  -19.8405
            21  C1d C    30.9865  -15.6598
            22  C1x C    29.7612  -21.9252
            23  C1b C    23.7455  -15.6423
            24  N1b N    22.5319  -17.7328
            25  C1x C    30.9573  -21.2342
            26  C8y C    24.9532  -14.9398
            27  C5a C    21.3356  -17.0359
            28  C8x C    26.1611  -14.2429
            29  C8x C    23.7396  -14.2546
            30  C1c C    20.1279  -17.7211
            31  O5a O    21.3356  -15.6366
            32  C8x C    26.1552  -12.8436
            33  C8x C    23.7339  -12.8551
            34  N1b N    18.9202  -17.0243
            35  C1b C    20.1221  -19.4632
            36  C8x C    24.9359  -12.1468
            37  C5a C    17.7123  -17.7154
            38  C5a C    21.3299  -20.1716
            39  C8y C    16.5103  -17.0243
            40  O5a O    17.7123  -19.1088
            41  N1a N    21.3299  -21.5653
            42  O5a O    22.5376  -19.4805
            43  N5x N    15.2967  -17.7095
            44  C8x C    16.5162  -15.6250
            45  C8y C    14.0887  -17.0127
            46  C8x C    15.3083  -14.9223
            47  C8y C    14.1005  -15.6133
            48  C8x C    12.8927  -17.7095
            49  C8x C    12.8927  -14.9165
            50  C8x C    11.6850  -17.0127
            51  C8x C    11.6850  -15.6133
            52  C1a C    32.1934  -16.3566
            53  C1a C    31.6771  -14.4632
            54  C1a C    30.2838  -16.8771
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1 #Down
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   18  23 1 #Up
            22   18  24 1
            23   20  25 1
            24   23  26 1
            25   24  27 1
            26   26  28 2
            27   26  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1 #Down
            34   32  36 2
            35   34  37 1
            36   35  38 1
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   38  42 2
            41   39  43 2
            42   39  44 1
            43   43  45 1
            44   44  46 2
            45   45  47 1
            46   45  48 2
            47   47  49 2
            48   48  50 1
            49   49  51 1
            50   12  14 1
            51   22  25 1
            52   33  36 1
            53   46  47 1
            54   50  51 2
            55   21  52 1
            56   21  53 1
            57   21  54 1

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