| Entry |
|
|---|
| Name |
Ensitrelvir (USAN/INN) |
|---|
| Formula |
C22H17ClF3N9O2
|
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| Exact mass |
531.1146
|
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| Mol weight |
531.88
|
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| Structure |
|
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| Class |
Antiviral
DG03174 Anti-SARS-CoV-2 agent
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG02862 ABCG2 inhibitor
DG02865 SLCO1B1 inhibitor
DG02907 SLCO1B3 inhibitor
|
|---|
| Remark |
| Product (DG03269): | D12353<JP> |
|
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| Efficacy |
Antiviral |
|---|
| Target |
SARS coronavirus 3C-like proteinase [KO: K25015] |
|---|
| Pathway |
| ko05171 | Coronavirus disease - COVID-19 |
|
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| Metabolism |
|
|---|
| Interaction |
CYP inhibition: CYP3A [HSA: 1576 1577 1551]
Transporter inhibition: ABCB1 [HSA: 5243], ABCG2 [HSA: 9429], SLCO1B1 [HSA: 10599], SLCO1B3 [HSA: 28234]
|
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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
J05AE Protease inhibitors
J05AE16 Ensitrelvir
D12619 Ensitrelvir (USAN/INN)
Drug groups [BR:br08330]
Antiviral
DG03174 Anti-SARS-CoV-2 agent
DG03269 Ensitrelvir
D12619 Ensitrelvir
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG03269 Ensitrelvir
D12619 Ensitrelvir
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG03269 Ensitrelvir
D12619 Ensitrelvir
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG03269 Ensitrelvir
D12619 Ensitrelvir
DG02862 ABCG2 inhibitor
DG03269 Ensitrelvir
D12619 Ensitrelvir
DG02865 SLCO1B1 inhibitor
DG03269 Ensitrelvir
D12619 Ensitrelvir
DG02907 SLCO1B3 inhibitor
DG03269 Ensitrelvir
D12619 Ensitrelvir
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
SARS-CoV 3C protease inhibitor
D12619 Ensitrelvir (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D12619
Drug transporters
D12619
Drug groups [BR:br08330]
Antiviral
DG03174 Anti-SARS-CoV-2 agent
DG03269 Ensitrelvir
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG03269 Ensitrelvir
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG03269 Ensitrelvir
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG03269 Ensitrelvir
DG02862 ABCG2 inhibitor
DG03269 Ensitrelvir
DG02865 SLCO1B1 inhibitor
DG03269 Ensitrelvir
DG02907 SLCO1B3 inhibitor
DG03269 Ensitrelvir
|
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| Other DBs |
|
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| LinkDB |
|
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| KCF data |
ATOM 37
1 N4y N 16.1882 -13.8785
2 C8y C 16.1882 -15.2804
3 N4y N 17.3798 -15.9813
4 C8y C 18.6415 -15.2804
5 N4x N 18.6415 -13.8785
6 C8y C 17.3798 -13.1775
7 O5x O 17.3798 -11.7756
8 O5x O 14.9966 -15.9813
9 N2b N 19.8331 -15.9813
10 C1b C 17.3798 -17.3832
11 C8y C 16.1882 -18.0841
12 C8x C 14.9966 -17.3832
13 C8y C 13.7349 -18.0841
14 C8y C 13.7349 -19.4860
15 C8x C 14.9265 -20.1870
16 C8y C 16.1882 -19.4860
17 X F 12.4732 -17.3832
18 X F 17.3798 -20.1870
19 X F 12.5433 -20.1870
20 C1b C 14.9966 -13.1775
21 C8y C 13.8050 -13.8084
22 N5x N 12.4732 -13.4579
23 N4y N 11.7022 -14.6495
24 C8x C 12.5433 -15.7009
25 N5x N 13.8050 -15.2103
26 C1a C 10.3003 -14.6495
27 C8y C 21.0948 -15.2804
28 C8x C 22.2864 -15.9813
29 C8y C 23.4780 -15.2804
30 C8y C 23.4780 -13.8785
31 C8x C 22.2864 -13.1775
32 C8y C 21.0948 -13.8785
33 X Cl 19.8331 -13.1775
34 C8x C 24.8098 -15.7009
35 N4y N 25.6509 -14.5794
36 N5x N 24.8098 -13.3878
37 C1a C 27.0528 -14.5794
BOND 41
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 6 7 2
8 2 8 2
9 4 9 2
10 3 10 1
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 11 16 1
18 13 17 1
19 16 18 1
20 14 19 1
21 1 20 1
22 20 21 1
23 21 22 2
24 22 23 1
25 23 24 1
26 24 25 2
27 21 25 1
28 23 26 1
29 9 27 1
30 27 28 2
31 28 29 1
32 29 30 1
33 30 31 1
34 31 32 2
35 27 32 1
36 32 33 1
37 29 34 2
38 34 35 1
39 35 36 1
40 30 36 2
41 35 37 1
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