| Entry |
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| Name |
Simeprevir (JAN/USAN) |
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| Formula |
C38H47N5O7S2
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| Exact mass |
749.2917
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| Mol weight |
749.94
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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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| 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
D10081 Simeprevir (JAN/USAN)
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01246 Simeprevir
D10081 Simeprevir
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG01246 Simeprevir
D10081 Simeprevir
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01246 Simeprevir
D10081 Simeprevir
Transporter substrate
DG01665 ABCB1 substrate
DG01246 Simeprevir
D10081 Simeprevir
DG02856 SLCO1B1 substrate
DG01246 Simeprevir
D10081 Simeprevir
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG01246 Simeprevir
D10081 Simeprevir
DG02862 ABCG2 inhibitor
DG01246 Simeprevir
D10081 Simeprevir
DG02865 SLCO1B1 inhibitor
DG01246 Simeprevir
D10081 Simeprevir
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
D10081 Simeprevir (JAN/USAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10081
Drug transporters
D10081
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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| LinkDB |
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| KCF data |
ATOM 52
1 C1x C 22.5487 -11.1349
2 C1x C 21.1482 -9.9445
3 C1x C 19.8879 -11.1349
4 C1x C 18.4874 -11.1349
5 N1y N 17.7872 -12.3253
6 C5x C 18.4874 -13.5156
7 O5x O 19.8879 -13.5156
8 C1y C 24.1592 -13.7957
9 C2x C 24.6493 -12.3253
10 C2x C 23.9491 -11.1349
11 C1y C 17.7872 -14.7060
12 C1y C 18.4874 -15.8964
13 C5x C 19.8879 -15.8964
14 N1x N 20.7981 -14.7060
15 C1a C 16.3868 -12.3253
16 C1x C 16.4568 -14.9861
17 C1y C 16.3168 -16.3165
18 C1x C 17.5772 -16.8767
19 O5x O 20.5180 -17.0167
20 C1z C 23.1088 -14.7060
21 C1x C 24.3692 -15.1261
22 C5a C 23.1088 -16.1064
23 O5a O 21.9185 -16.7366
24 N1b N 24.2992 -16.7366
25 S4a S 25.4896 -16.1064
26 O3c O 26.5399 -16.7366
27 O3c O 25.4896 -14.7060
28 C1y C 26.6099 -15.4062
29 C1x C 28.0103 -15.2662
30 C1x C 27.1701 -14.1458
31 O2a O 15.1264 -17.0167
32 C8y C 15.1264 -18.4171
33 C8y C 14.0761 -19.0473
34 C8y C 14.0761 -20.4478
35 N5x N 15.1264 -21.1480
36 C8y C 16.3168 -20.4478
37 C8x C 16.3168 -19.0473
38 C8x C 12.8157 -18.4171
39 C8x C 11.6253 -19.0473
40 C8y C 11.6253 -20.4478
41 C8y C 12.8157 -21.1480
42 C1a C 12.8157 -22.4784
43 O2a O 10.4350 -21.1480
44 C1a C 9.3146 -20.4478
45 C8y C 17.5071 -21.1480
46 S2x S 17.9973 -22.4083
47 C8x C 19.3977 -22.4083
48 C8y C 19.8178 -21.1480
49 N5x N 18.6275 -20.3077
50 C1a C 22.0585 -21.1480
51 C1c C 20.8682 -20.4478
52 C1a C 20.8682 -19.0473
BOND 58
1 1 2 1
2 3 4 1
3 4 5 1
4 5 6 1
5 6 7 2
6 8 9 1
7 9 10 2
8 1 10 1
9 6 11 1
10 11 12 1
11 12 13 1
12 13 14 1
13 5 15 1
14 11 16 1
15 16 17 1
16 17 18 1
17 12 18 1
18 13 19 2
19 8 20 1
20 20 21 1
21 21 8 1
22 14 20 1
23 20 22 1 #Down
24 22 23 2
25 22 24 1
26 24 25 1
27 25 26 2
28 25 27 2
29 25 28 1
30 29 30 1
31 30 28 1
32 28 29 1
33 17 31 1 #Up
34 31 32 1
35 32 33 1
36 33 34 2
37 34 35 1
38 35 36 2
39 36 37 1
40 32 37 2
41 33 38 1
42 38 39 2
43 39 40 1
44 40 41 2
45 34 41 1
46 41 42 1
47 40 43 1
48 43 44 1
49 36 45 1
50 45 46 1
51 46 47 1
52 47 48 2
53 48 49 1
54 45 49 2
55 50 51 1
56 51 48 1
57 51 52 1
58 3 2 1
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