KEGG   DRUG: Grazoprevir
Entry
D10639                      Drug                                   
Name
Grazoprevir (USAN);
Grazoprevir hydrate (JAN);
Grazyna (TN)
Formula
C38H50N6O9S. H2O
Exact mass
784.3466
Mol weight
784.9187
Structure
Simcomp
Class
Antiviral
 DG03198  Anti-HCV agent
  DG02001  HCV NS3/4A protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
Transporter substrate
 DG01665  ABCB1 substrate
 DG02856  SLCO1B1 substrate
Transporter inhibitor
 DG02862  ABCG2 inhibitor
Remark
Therapeutic category: 6250
ATC code: J05AP11
Chemical structure group: DG03051
Product (mixture): D10778<US>
Efficacy
Antiviral, Protease inhibitor
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko03230  Viral genome structure
ko03240  Viral replication
ko05160  Hepatitis C
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Transporter: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Transporter inhibition: ABCG2 [HSA:9429]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AP Antivirals for treatment of HCV infections
     J05AP11 Grazoprevir
      D10639  Grazoprevir (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D10639  Grazoprevir (USAN); Grazoprevir hydrate (JAN)
Drug groups [BR:br08330]
 Antiviral
  DG03198  Anti-HCV agent
   DG02001  HCV NS3/4A protease inhibitor
    DG03051  Grazoprevir
     D10639  Grazoprevir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG03051  Grazoprevir
    D10639  Grazoprevir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG03051  Grazoprevir
    D10639  Grazoprevir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG03051  Grazoprevir
    D10639  Grazoprevir
  DG02856  SLCO1B1 substrate
   DG03051  Grazoprevir
    D10639  Grazoprevir
 Transporter inhibitor
  DG02862  ABCG2 inhibitor
   DG03051  Grazoprevir
    D10639  Grazoprevir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HCV NS3/4A inhibitor
    D10639  Grazoprevir (USAN)
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10639
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10639
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10639
 Drug transporters
  D10639
Drug groups [BR:br08330]
 Antiviral
  DG03198  Anti-HCV agent
   DG02001  HCV NS3/4A protease inhibitor
    DG03051  Grazoprevir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG03051  Grazoprevir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG03051  Grazoprevir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG03051  Grazoprevir
  DG02856  SLCO1B1 substrate
   DG03051  Grazoprevir
 Transporter inhibitor
  DG02862  ABCG2 inhibitor
   DG03051  Grazoprevir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HCV NS3/4A inhibitor
    DG03051  Grazoprevir
Other DBs
CAS: 1350462-55-3
PubChem: 254741600
LinkDB
KCF data

ATOM        55
            1   O0  O    54.7075  -16.5767
            2   C1y C    37.5744  -13.2196
            3   C1y C    37.5744  -14.6186
            4   O7x O    38.7636  -15.3181
            5   C1x C    40.0227  -13.2196
            6   C1x C    38.7636  -12.5201
            7   C1x C    42.4010  -13.2196
            8   C1x C    41.2118  -12.5201
            9   O2x O    43.6601  -15.3181
            10  C8y C    44.8493  -14.6186
            11  C8y C    44.8493  -13.2196
            12  C1x C    43.6601  -12.5201
            13  N5x N    46.0384  -15.3181
            14  C8y C    47.2975  -14.6186
            15  C8y C    47.2975  -13.2196
            16  N5x N    46.0384  -12.5201
            17  C8x C    48.4867  -15.3181
            18  C8y C    49.6759  -14.6186
            19  C8x C    49.6759  -13.2196
            20  C8x C    48.4867  -12.5201
            21  C1x C    36.3852  -13.9191
            22  C7x C    38.7636  -16.7171
            23  O6a O    37.5044  -17.4166
            24  C1d C    38.6936  -19.5151
            25  C1y C    39.9527  -18.8156
            26  N1x N    39.9527  -17.4166
            27  C1a C    37.5044  -18.8156
            28  C1a C    38.6936  -20.9141
            29  C1a C    37.5044  -20.2146
            30  C5x C    41.1419  -19.5151
            31  O5x O    41.1419  -20.9141
            32  C1y C    43.6601  -17.0669
            33  C1x C    42.3310  -17.4866
            34  N1y N    42.3310  -18.8856
            35  C1y C    43.6601  -19.3053
            36  C1x C    44.4995  -18.1861
            37  O2a O    50.8650  -15.3181
            38  C1a C    52.0542  -14.6186
            39  C1z C    47.3675  -20.0747
            40  C5a C    48.5567  -19.3752
            41  N1b N    49.7458  -20.1447
            42  O5a O    48.5567  -17.9063
            43  C1x C    46.6680  -21.2639
            44  C1y C    47.9971  -21.2639
            45  S4a S    51.1448  -19.4452
            46  C1y C    52.2901  -20.2698
            47  O3c O    51.7744  -18.2560
            48  O3c O    50.3754  -18.2560
            49  C1x C    52.9667  -21.4137
            50  C1x C    53.7655  -20.2910
            51  C5a C    44.8493  -20.0747
            52  N1b N    46.1783  -19.5151
            53  O5a O    44.8493  -21.4737
            54  C2b C    49.1862  -21.9634
            55  C2a C    50.3754  -21.2639
BOND        60
            1     2   3 1
            2     3   4 1 #Down
            3     5   6 1
            4     2   6 1 #Up
            5     7   8 1
            6     5   8 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    7  12 1
            11   10  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 2
            16   14  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   15  20 1
            21   21   3 1
            22    2  21 1
            23    4  22 1
            24   22  23 2
            25   25  24 1 #Down
            26   25  26 1
            27   22  26 1
            28   24  27 1
            29   24  28 1
            30   24  29 1
            31   25  30 1
            32   30  31 2
            33   32   9 1 #Down
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  32 1
            38   32  33 1
            39   30  34 1
            40   18  37 1
            41   37  38 1
            42   39  40 1 #Down
            43   40  41 1
            44   40  42 2
            45   39  43 1
            46   39  44 1
            47   43  44 1
            48   41  45 1
            49   45  46 1
            50   45  47 2
            51   45  48 2
            52   46  49 1
            53   46  50 1
            54   50  49 1
            55   51  52 1
            56   51  53 2
            57   39  52 1 #Up
            58   35  51 1 #Up
            59   44  54 1 #Down
            60   54  55 2

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