KEGG   DRUG: Nelfinavir mesylate
Entry
D00899                      Drug                                   
Name
Nelfinavir mesylate (USAN/INN);
Nelfinavir mesilate (JAN);
Viracept (TN)
Product
Formula
C32H45N3O4S. CH4SO3
Exact mass
663.3012
Mol weight
663.8881
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01639  CYP2C19 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
Same as: C08091
ATC code: J05AE04
Chemical structure group: DG00655
Product (DG00655): D00899<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]; CYP2C19 [HSA:1557]
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
     J05AE04 Nelfinavir
      D00899  Nelfinavir mesylate (USAN/INN) <US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Nelfinavir
    D00899  Nelfinavir mesylate (USAN/INN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00655  Nelfinavir
     D00899  Nelfinavir mesylate
 Metabolizing enzyme substrate
  DG01639  CYP2C19 substrate
   DG00655  Nelfinavir
    D00899  Nelfinavir mesylate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00655  Nelfinavir
     D00899  Nelfinavir mesylate
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00655  Nelfinavir
     D00899  Nelfinavir mesylate
Drug classes [BR:br08332]
 Antiviral
  DG03107  Anti-HIV agent
   D00899  Nelfinavir mesylate
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D00899  Nelfinavir mesylate (USAN/INN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00899
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00655  Nelfinavir
 Metabolizing enzyme substrate
  DG01639  CYP2C19 substrate
   DG00655  Nelfinavir
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00655  Nelfinavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00655  Nelfinavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00655  Nelfinavir
Other DBs
CAS: 159989-65-8
PubChem: 7847963
ChEBI: 7497
LigandBox: D00899
NIKKAJI: J710.192I
LinkDB
KCF data

ATOM        45
            1   S4a S    32.5084  -22.9122
            2   C1a C    31.1071  -22.9122
            3   O1d O    33.9097  -22.9122
            4   O1d O    32.5084  -24.3135
            5   O1d O    32.5084  -21.5110
            6   O1a O    12.4700  -21.1606
            7   C8y C    13.6835  -21.8613
            8   C8y C    14.8971  -21.1606
            9   C8y C    16.1106  -21.8613
            10  C5a C    17.3242  -21.1606
            11  N1b N    18.5378  -21.8613
            12  C1c C    19.7513  -21.1606
            13  C1c C    20.9648  -21.8613
            14  C1b C    22.1784  -21.1606
            15  N1y N    23.3919  -21.8613
            16  C1y C    24.6056  -21.1606
            17  C1x C    25.8191  -21.8613
            18  C8x C    13.6835  -23.2626
            19  C8x C    14.8971  -23.9632
            20  C8x C    16.1106  -23.2626
            21  O5a O    17.3242  -19.7594
            22  C1b C    19.7513  -19.7593
            23  S2a S    20.9689  -19.0564
            24  C8y C    20.9689  -17.6576
            25  C8x C    22.1666  -16.9660
            26  C8x C    22.1665  -15.5647
            27  C8x C    20.9529  -14.8641
            28  C8x C    19.7552  -15.5558
            29  C8x C    19.7553  -16.9571
            30  O1a O    20.9648  -23.2625
            31  C5a C    24.6056  -19.7594
            32  O5a O    23.3812  -19.0525
            33  N1b N    25.8083  -19.0650
            34  C1d C    26.9996  -19.7528
            35  C1a C    28.2131  -20.4535
            36  C1a C    27.7002  -18.5393
            37  C1a C    26.2989  -20.9664
            38  C1x C    23.3919  -23.2626
            39  C1y C    24.6056  -23.9632
            40  C1y C    25.8191  -23.2626
            41  C1x C    24.6056  -25.3645
            42  C1x C    25.8191  -26.0651
            43  C1x C    27.0326  -25.3645
            44  C1x C    27.0326  -23.9632
            45  C1a C    14.8971  -19.7595
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16    7  18 2
            17   18  19 1
            18   19  20 2
            19   20   9 1
            20   10  21 2
            21   12  22 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   13  30 1 #Up
            31   16  31 1 #Down
            32   31  32 2
            33   31  33 1
            34   33  34 1
            35   34  35 1
            36   34  36 1
            37   34  37 1
            38   15  38 1
            39   38  39 1
            40   39  40 1
            41   17  40 1
            42   39  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   40  44 1
            47    8  45 1

» Japanese version   » Back

KEGG   DRUG: Nelfinavir
Entry
D08259                      Drug                                   
Name
Nelfinavir (INN);
Viracept (TN)
Formula
C32H45N3O4S
Exact mass
567.3131
Mol weight
567.7824
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01639  CYP2C19 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
Same as: C07257
ATC code: J05AE04
Chemical structure group: DG00655
Product (DG00655): D00899<US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
  Pathway
ko03230  Viral genome structure
ko03250  Viral life cycle - HIV-1
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Other map
map04976  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
     J05AE04 Nelfinavir
      D08259  Nelfinavir (INN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00655  Nelfinavir
     D08259  Nelfinavir
 Metabolizing enzyme substrate
  DG01639  CYP2C19 substrate
   DG00655  Nelfinavir
    D08259  Nelfinavir
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00655  Nelfinavir
     D08259  Nelfinavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00655  Nelfinavir
     D08259  Nelfinavir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D08259  Nelfinavir (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08259
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00655  Nelfinavir
 Metabolizing enzyme substrate
  DG01639  CYP2C19 substrate
   DG00655  Nelfinavir
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00655  Nelfinavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00655  Nelfinavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00655  Nelfinavir
Other DBs
CAS: 159989-64-7
PubChem: 96024947
ChEBI: 7496
PDB-CCD: 1UN[PDBj]
LigandBox: D08259
NIKKAJI: J709.859F
LinkDB
KCF data

ATOM        40
            1   O1a O    16.3100  -18.6200
            2   C8y C    17.5000  -19.3200
            3   C8y C    18.7600  -18.6200
            4   C8y C    19.9500  -19.3200
            5   C5a C    21.2100  -18.6200
            6   N1b N    22.4000  -19.3200
            7   C1c C    23.5900  -18.6200
            8   C1c C    24.8500  -19.3200
            9   C1b C    26.0400  -18.6200
            10  N1y N    27.2300  -19.3200
            11  C1y C    28.4900  -18.6200
            12  C1x C    29.6800  -19.3200
            13  C8x C    17.5000  -20.7200
            14  C8x C    18.7600  -21.4200
            15  C8x C    19.9500  -20.7200
            16  O5a O    21.2100  -17.2200
            17  C1b C    23.5900  -17.2200
            18  S2a S    24.8500  -16.5200
            19  C8y C    24.8500  -15.1200
            20  C8x C    26.0400  -14.4200
            21  C8x C    26.0400  -13.0200
            22  C8x C    24.7800  -12.3200
            23  C8x C    23.5900  -13.0200
            24  C8x C    23.5900  -14.4200
            25  O1a O    24.8500  -20.7200
            26  C5a C    28.4900  -17.2200
            27  O5a O    27.2300  -16.5200
            28  N1b N    29.6800  -16.5200
            29  C1d C    30.8700  -17.2200
            30  C1a C    32.0600  -17.9200
            31  C1a C    31.5700  -16.0300
            32  C1a C    30.1700  -18.4800
            33  C1x C    27.2300  -20.7200
            34  C1y C    28.4900  -21.4200
            35  C1y C    29.6800  -20.7200
            36  C1x C    28.4900  -22.8200
            37  C1x C    29.6800  -23.5200
            38  C1x C    30.8700  -22.8200
            39  C1x C    30.8700  -21.4200
            40  C1a C    18.7600  -17.2200
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 2
            13   13  14 1
            14   14  15 2
            15   15   4 1
            16    5  16 2
            17    7  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26    8  25 1 #Up
            27   11  26 1 #Down
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   10  33 1
            35   33  34 1
            36   34  35 1
            37   12  35 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   35  39 1
            43    3  40 1

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