| Entry |
|
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| Name |
Simeprevir sodium (JAN);
Olysio (TN);
Sovriad (TN) |
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| Formula |
C38H46N5O7S2. Na
|
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| Exact mass |
771.2736
|
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| Mol weight |
771.92
|
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| Structure |
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| Simcomp |
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| 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
DG01622 ABCB1 inhibitor
DG02862 ABCG2 inhibitor
DG02865 SLCO1B1 inhibitor
|
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| Remark |
|
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| Efficacy |
Antiviral, Protease inhibitor |
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| Disease |
Chronic hepatitis C virus infection [DS: H00413] |
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| Comment |
Macrocyclic antivirus
Direct-acting antiviral (DAA)
Treatment of hepatitis C
|
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| Target |
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| Pathway |
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| Metabolism |
|
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| Interaction |
CYP inhibition: CYP3A [HSA: 1576 1577 1551]
Transporter inhibition: ABCB1 [HSA: 5243], SLCO1B1 [HSA: 10599], ABCG2 [HSA: 9429]
|
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| 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)
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01246 Simeprevir
D10469 Simeprevir sodium
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG01246 Simeprevir
D10469 Simeprevir sodium
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01246 Simeprevir
D10469 Simeprevir sodium
Transporter substrate
DG01665 ABCB1 substrate
DG01246 Simeprevir
D10469 Simeprevir sodium
DG02856 SLCO1B1 substrate
DG01246 Simeprevir
D10469 Simeprevir sodium
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG01246 Simeprevir
D10469 Simeprevir sodium
DG02862 ABCG2 inhibitor
DG01246 Simeprevir
D10469 Simeprevir sodium
DG02865 SLCO1B1 inhibitor
DG01246 Simeprevir
D10469 Simeprevir sodium
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
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
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01246 Simeprevir
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG01246 Simeprevir
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01246 Simeprevir
Transporter substrate
DG01665 ABCB1 substrate
DG01246 Simeprevir
DG02856 SLCO1B1 substrate
DG01246 Simeprevir
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG01246 Simeprevir
DG02862 ABCG2 inhibitor
DG01246 Simeprevir
DG02865 SLCO1B1 inhibitor
DG01246 Simeprevir
Antimicrobials abbreviations [BR:br08327]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
DG01246 Simeprevir
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| Other DBs |
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| 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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