KEGG   DRUG: Grazoprevir
Entry
D11565                      Drug                                   
Name
Grazoprevir (USAN/INN);
Grazoprevir anhydrous
Formula
C38H50N6O9S
Exact mass
766.336
Mol weight
766.9034
Structure
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
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
      D11565  Grazoprevir (USAN/INN)
Drug groups [BR:br08330]
 Antiviral
  DG03198  Anti-HCV agent
   DG02001  HCV NS3/4A protease inhibitor
    DG03051  Grazoprevir
     D11565  Grazoprevir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG03051  Grazoprevir
    D11565  Grazoprevir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG03051  Grazoprevir
    D11565  Grazoprevir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG03051  Grazoprevir
    D11565  Grazoprevir
  DG02856  SLCO1B1 substrate
   DG03051  Grazoprevir
    D11565  Grazoprevir
 Transporter inhibitor
  DG02862  ABCG2 inhibitor
   DG03051  Grazoprevir
    D11565  Grazoprevir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HCV NS3/4A inhibitor
    D11565  Grazoprevir (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11565
 Drug transporters
  D11565
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: 1350514-68-9
PDB-CCD: SUE[PDBj]
LinkDB
KCF data

ATOM        54
            1   C1y C    10.6505  -12.1920
            2   C1y C    10.6505  -13.5934
            3   O7x O    11.8417  -14.2941
            4   C1x C    13.1029  -12.1920
            5   C1x C    11.8417  -11.4914
            6   C1x C    15.4853  -12.1920
            7   C1x C    14.2941  -11.4914
            8   O2x O    16.7465  -14.2941
            9   C8y C    17.9377  -13.5934
            10  C8y C    17.9377  -12.1920
            11  C1x C    16.7465  -11.4914
            12  N5x N    19.1289  -14.2941
            13  C8y C    20.3901  -13.5934
            14  C8y C    20.3901  -12.1920
            15  N5x N    19.1289  -11.4914
            16  C8x C    21.5813  -14.2941
            17  C8y C    22.7725  -13.5934
            18  C8x C    22.7725  -12.1920
            19  C8x C    21.5813  -11.4914
            20  C1x C     9.4593  -12.8927
            21  C7x C    11.8417  -15.6955
            22  O6a O    10.5805  -16.3962
            23  C1d C    11.7716  -18.4983
            24  C1y C    13.0329  -17.7976
            25  N1x N    13.0329  -16.3962
            26  C1a C    10.5805  -17.7976
            27  C1a C    11.7716  -19.8997
            28  C1a C    10.5805  -19.1990
            29  C5x C    14.2241  -18.4983
            30  O5x O    14.2241  -19.8997
            31  C1y C    16.7465  -16.0459
            32  C1x C    15.4152  -16.4663
            33  N1y N    15.4152  -17.8677
            34  C1y C    16.7465  -18.2881
            35  C1x C    17.5874  -17.1670
            36  O2a O    23.9637  -14.2941
            37  C1a C    25.1549  -13.5934
            38  C1z C    20.4602  -19.0588
            39  C5a C    21.6514  -18.3581
            40  N1b N    22.8426  -19.1289
            41  O5a O    21.6514  -16.8867
            42  C1x C    19.7595  -20.1799
            43  C1y C    21.0908  -20.1799
            44  S4a S    24.2440  -18.4282
            45  C1y C    25.3651  -19.1990
            46  O3c O    24.8746  -17.2370
            47  O3c O    23.4732  -17.2370
            48  C1x C    26.0658  -20.3901
            49  C1x C    26.8365  -19.2690
            50  C5a C    17.9377  -19.0588
            51  N1b N    19.2690  -18.4983
            52  O5a O    17.9377  -20.3901
            53  C2b C    22.2820  -20.8806
            54  C2a C    23.4732  -20.1799
BOND        60
            1     1   2 1
            2     2   3 1 #Down
            3     4   5 1
            4     1   5 1 #Up
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   13  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   20   2 1
            22    1  20 1
            23    3  21 1
            24   21  22 2
            25   24  23 1 #Down
            26   24  25 1
            27   21  25 1
            28   23  26 1
            29   23  27 1
            30   23  28 1
            31   24  29 1
            32   29  30 2
            33   31   8 1 #Down
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  31 1
            38   31  32 1
            39   29  33 1
            40   17  36 1
            41   36  37 1
            42   38  39 1 #Down
            43   39  40 1
            44   39  41 2
            45   38  42 1
            46   38  43 1
            47   42  43 1
            48   40  44 1
            49   44  45 1
            50   44  46 2
            51   44  47 2
            52   45  48 1
            53   45  49 1
            54   49  48 1
            55   50  51 1
            56   50  52 2
            57   38  51 1 #Up
            58   34  50 1 #Up
            59   43  53 1 #Down
            60   53  54 2

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