KEGG   DRUG: Simeprevir sodiumHelp
Entry
D10469                      Drug                                   

Name
Simeprevir sodium (JAN);
Olysio (TN);
Sovriad (TN)
Formula
C38H46N5O7S2. Na
Exact mass
771.2736
Mol weight
771.9209
Structure
Mol fileKCF fileDB search
Simcomp 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
Therapeutic category: 6250
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]
Drug interaction
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) <JP>
USP drug classification [BR:br08302]
 Antivirals
  Anti-hepatitis C (HCV) Agents, Direct Acting
   Simeprevir
    D10469  Simeprevir sodium (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D10469  Simeprevir sodium (JAN)
Antiinfectives [br08350.html]
 Antivirals
  D10469
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
BRITE hierarchy
Other DBs
CAS: 1241946-89-3
PubChem: 172232562
LinkDB All DBs
KCF data Show

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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