KEGG   DRUG: Simeprevir sodium
Entry
D10469                      Drug                                   

Name
Simeprevir sodium (JAN);
Olysio (TN);
Sovriad (TN)
Formula
C38H46N5O7S2. Na
Exact mass
771.2736
Mol weight
771.9209
Structure
Simcomp
Class
Antiviral
 DG02001  NS3/4A inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A inhibitor
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
 DG02856  SLCO1B1 (OATP1B1) substrate
Transporter inhibitor
 DG01622  ABCB1 (P-GP) inhibitor
 DG02862  ABCG2 (BCRP) inhibitor
 DG02865  SLCO1B1 (OATP1B1) inhibitor
Remark
ATC code: J05AP05
Chemical structure group: DG01246
Efficacy
Antiviral, Protease inhibitor
  Disease
Chronic hepatitis C virus infection [DS:H00413]
Comment
Macrocyclic antivirus
Direct-acting antiviral (DAA)
Treatment of hepatitis C
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: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599], 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
     J05AP05 Simeprevir
      D10469  Simeprevir sodium (JAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10469
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10469
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10469
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10469
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10469
 Drug transporters
  D10469
Other DBs
CAS: 1241946-89-3
PubChem: 172232562
LinkDB
KCF data

ATOM        53
            1   Z   Na   24.1581  -28.6359 #+
            2   C1x C    22.2600  -20.3000
            3   C1x C    20.8600  -19.1100
            4   C1x C    19.6000  -20.3000
            5   C1x C    18.2000  -20.3000
            6   N1y N    17.5000  -21.4900
            7   C5x C    18.2000  -22.6800
            8   O5x O    19.6000  -22.6800
            9   C1y C    23.8700  -22.9600
            10  C2x C    24.3600  -21.4900
            11  C2x C    23.6600  -20.3000
            12  C1y C    17.5000  -23.8700
            13  C1y C    18.2000  -25.0600
            14  C5x C    19.6000  -25.0600
            15  N1x N    20.5100  -23.8700
            16  C1a C    16.1000  -21.4900
            17  C1x C    16.1700  -24.1500
            18  C1y C    16.0300  -25.4800
            19  C1x C    17.2900  -26.0400
            20  O5x O    20.2300  -26.1800
            21  C1z C    22.8200  -23.8700
            22  C1x C    24.0800  -24.2900
            23  C5a C    22.8200  -25.2700
            24  O5a O    21.6300  -25.9000
            25  N1b N    24.0100  -25.9000 #-
            26  S4a S    25.2000  -25.2700
            27  O3c O    26.2500  -25.9000
            28  O3c O    25.2000  -23.8700
            29  C1y C    26.3200  -24.5700
            30  C1x C    27.7200  -24.4300
            31  C1x C    26.8800  -23.3100
            32  O2a O    14.8400  -26.1800
            33  C8y C    14.8400  -27.5800
            34  C8y C    13.7900  -28.2100
            35  C8y C    13.7900  -29.6100
            36  N5x N    14.8400  -30.3100
            37  C8y C    16.0300  -29.6100
            38  C8x C    16.0300  -28.2100
            39  C8x C    12.5300  -27.5800
            40  C8x C    11.3400  -28.2100
            41  C8y C    11.3400  -29.6100
            42  C8y C    12.5300  -30.3100
            43  C1a C    12.5300  -31.6400
            44  O2a O    10.1500  -30.3100
            45  C1a C     9.0300  -29.6100
            46  C8y C    17.2200  -30.3100
            47  S2x S    17.7100  -31.5700
            48  C8x C    19.1100  -31.5700
            49  C8y C    19.5300  -30.3100
            50  N5x N    18.3400  -29.4700
            51  C1a C    21.7700  -30.3100
            52  C1c C    20.5800  -29.6100
            53  C1a C    20.5800  -28.2100
BOND        58
            1     2   3 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 2
            6     9  10 1
            7    10  11 2
            8     2  11 1
            9     7  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13    6  16 1
            14   12  17 1
            15   17  18 1
            16   18  19 1
            17   13  19 1
            18   14  20 2
            19    9  21 1
            20   21  22 1
            21   22   9 1
            22   15  21 1
            23   21  23 1 #Down
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 2
            28   26  28 2
            29   26  29 1
            30   30  31 1
            31   31  29 1
            32   29  30 1
            33   18  32 1 #Up
            34   32  33 1
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   33  38 2
            41   34  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   35  42 1
            46   42  43 1
            47   41  44 1
            48   44  45 1
            49   37  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   46  50 2
            55   51  52 1
            56   52  49 1
            57   52  53 1
            58    4   3 1

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