KEGG   COMPOUND: C12560Help
Entry
C12560                      Compound                               

Name
Saquinavir mesylate;
Saquinavir mesilate
Formula
C38H50N6O5. CH4SO3
Exact mass
766.3724
Mol weight
766.9465
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Pathway
Bile secretion
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)
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors
   Saquinavir
    D01160  Saquinavir mesylate (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D01160  Saquinavir mesylate (USP); Saquinavir mesilate (JAN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Protease inhibitor (PIs)
    Peptidic
     Saquinavir
      D01160  Saquinavir mesylate (USP)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A4
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A5
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A7
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A
   Saquinavir
    D01160  Saquinavir mesylate (USP)
 CYP substrates
  CYP3A4
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A5
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A7
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A
   Saquinavir
    D01160  Saquinavir mesylate (USP)
 Transporter inhibitors
  ABCB1
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  SLCO1A2
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  SLCO1B1
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  SLCO1B3
   Saquinavir
    D01160  Saquinavir mesylate (USP)
 Transporter substrates
  ABCB1
   Saquinavir
    D01160  Saquinavir mesylate (USP)
Antivirals [br08351.html]
 D01160
BRITE hierarchy
Other DBs
CAS: 
149845-06-7
PubChem: 
ChEBI: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   S4a S    36.8301  -20.3041
            2   C1a C    35.4357  -20.2867
            3   O1d O    38.2247  -20.2984
            4   O1d O    36.8301  -18.8980
            5   O1d O    36.8244  -21.7044
            6   N1y N    28.9754  -18.1716
            7   C1y C    30.1832  -17.4690
            8   C1x C    28.9696  -19.5654
            9   C1b C    27.7674  -17.4690
            10  C1x C    31.3853  -18.1716
            11  C5a C    30.1832  -16.0752
            12  C1y C    30.1774  -20.2506
            13  C1c C    26.5596  -18.1658
            14  C1y C    31.3853  -19.5654
            15  N1b N    31.3911  -15.3843
            16  O5a O    28.9870  -15.3784
            17  C1x C    30.1716  -21.6386
            18  C1c C    25.3516  -17.4632
            19  O1a O    26.5537  -19.5596
            20  C1x C    32.5815  -20.2622
            21  C1d C    32.5991  -16.0811
            22  C1x C    31.3737  -22.3470
            23  C1b C    25.3575  -16.0636
            24  N1b N    24.1438  -18.1543
            25  C1x C    32.5699  -21.6560
            26  C8y C    26.5653  -15.3611
            27  C5a C    22.9474  -17.4573
            28  C8x C    27.7733  -14.6641
            29  C8x C    25.3516  -14.6758
            30  C1c C    21.7396  -18.1426
            31  O5a O    22.9474  -16.0579
            32  C8x C    27.7674  -13.2647
            33  C8x C    25.3459  -13.2762
            34  N1b N    20.5318  -17.4457
            35  C1b C    21.7338  -19.8848
            36  C8x C    26.5480  -12.5678
            37  C5a C    19.3238  -18.1369
            38  C5a C    22.9417  -20.5933
            39  C8y C    18.1217  -17.4457
            40  O5a O    19.3238  -19.5304
            41  N1a N    22.9417  -21.9871
            42  O5a O    24.1495  -19.9021
            43  N5x N    16.9080  -18.1310
            44  C8x C    18.1276  -16.0463
            45  C8y C    15.6999  -17.4341
            46  C8x C    16.9196  -15.3436
            47  C8y C    15.7117  -16.0346
            48  C8x C    14.5038  -18.1310
            49  C8x C    14.5038  -15.3378
            50  C8x C    13.2960  -17.4341
            51  C8x C    13.2960  -16.0346
            52  C1a C    33.8061  -16.7780
            53  C1a C    33.2898  -14.8844
            54  C1a C    31.8963  -17.2985
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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