KEGG   DRUG: GrazoprevirHelp
Entry
D10639                      Drug                                   

Name
Grazoprevir (USAN);
Grazoprevir hydrate (JAN);
Grazyna (TN)
Formula
C38H50N6O9S. H2O
Exact mass
784.3466
Mol weight
784.9187
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG02001  NS3/4A inhibitor
Enzyme inhibitor
 DG02852  CYP3A inhibitor
Transporter substrate
 DG01665  ABCB1(P-GP) substrate
 DG02856  SLCO1B1 (OATP1B1) substrate
Transporter inhibitor
 DG02862  ABCG2 (BCRP) inhibitor
Remark
Therapeutic category: 6250
Product: D10639<JP>
Product (mixture): D10778<US>
Efficacy
Antiviral, Protease inhibitor
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
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]
Drug interaction
Brite
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)
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
BRITE hierarchy
Other DBs
CAS: 1350462-55-3
PubChem: 254741600
ChEMBL: CHEMBL3039533
LinkDB All DBs
KCF data Show

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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