| Entry |
|
|---|
| Name |
Grazoprevir (USAN);
Grazoprevir hydrate (JAN);
Grazyna (TN) |
|---|
| Formula |
C38H50N6O9S. H2O
|
|---|
| Exact mass |
784.3466
|
|---|
| Mol weight |
784.9187
|
|---|
| 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
DG02862 ABCG2 (BCRP) inhibitor
|
|---|
| Remark |
| Therapeutic category: | 6250 |
| Product (DG03051): | D10639<JP> |
| Product (mixture): | D10778<US> |
|
|---|
| Efficacy |
Antiviral, Protease inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Metabolism |
|
|---|
| Interaction |
CYP inhibition: CYP3A [HSA: 1576 1577 1551]
Transporter inhibition: 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
J05AP11 Grazoprevir
D10639 Grazoprevir (USAN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
6 Agents against pathologic organisms and parasites
62 Chemotherapeutics
625 Antivirals
6250 Antivirals
D10639 Grazoprevir (USAN); Grazoprevir hydrate (JAN)
New drug approvals in Japan [br08318.html]
Drugs with new active ingredients
D10639
New drug approvals in the USA, Europe and Japan [br08328.html]
Approval dates by FDA, EMA and PMDA
D10639
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10639
Drug transporters
D10639
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 55
1 O0 O 54.7075 -16.5767
2 C1y C 37.5744 -13.2196
3 C1y C 37.5744 -14.6186
4 O7x O 38.7636 -15.3181
5 C1x C 40.0227 -13.2196
6 C1x C 38.7636 -12.5201
7 C1x C 42.4010 -13.2196
8 C1x C 41.2118 -12.5201
9 O2x O 43.6601 -15.3181
10 C8y C 44.8493 -14.6186
11 C8y C 44.8493 -13.2196
12 C1x C 43.6601 -12.5201
13 N5x N 46.0384 -15.3181
14 C8y C 47.2975 -14.6186
15 C8y C 47.2975 -13.2196
16 N5x N 46.0384 -12.5201
17 C8x C 48.4867 -15.3181
18 C8y C 49.6759 -14.6186
19 C8x C 49.6759 -13.2196
20 C8x C 48.4867 -12.5201
21 C1x C 36.3852 -13.9191
22 C7x C 38.7636 -16.7171
23 O6a O 37.5044 -17.4166
24 C1d C 38.6936 -19.5151
25 C1y C 39.9527 -18.8156
26 N1x N 39.9527 -17.4166
27 C1a C 37.5044 -18.8156
28 C1a C 38.6936 -20.9141
29 C1a C 37.5044 -20.2146
30 C5x C 41.1419 -19.5151
31 O5x O 41.1419 -20.9141
32 C1y C 43.6601 -17.0669
33 C1x C 42.3310 -17.4866
34 N1y N 42.3310 -18.8856
35 C1y C 43.6601 -19.3053
36 C1x C 44.4995 -18.1861
37 O2a O 50.8650 -15.3181
38 C1a C 52.0542 -14.6186
39 C1z C 47.3675 -20.0747
40 C5a C 48.5567 -19.3752
41 N1b N 49.7458 -20.1447
42 O5a O 48.5567 -17.9063
43 C1x C 46.6680 -21.2639
44 C1y C 47.9971 -21.2639
45 S4a S 51.1448 -19.4452
46 C1y C 52.2901 -20.2698
47 O3c O 51.7744 -18.2560
48 O3c O 50.3754 -18.2560
49 C1x C 52.9667 -21.4137
50 C1x C 53.7655 -20.2910
51 C5a C 44.8493 -20.0747
52 N1b N 46.1783 -19.5151
53 O5a O 44.8493 -21.4737
54 C2b C 49.1862 -21.9634
55 C2a C 50.3754 -21.2639
BOND 60
1 2 3 1
2 3 4 1 #Down
3 5 6 1
4 2 6 1 #Up
5 7 8 1
6 5 8 1
7 9 10 1
8 10 11 1
9 11 12 1
10 7 12 1
11 10 13 2
12 13 14 1
13 14 15 2
14 15 16 1
15 11 16 2
16 14 17 1
17 17 18 2
18 18 19 1
19 19 20 2
20 15 20 1
21 21 3 1
22 2 21 1
23 4 22 1
24 22 23 2
25 25 24 1 #Down
26 25 26 1
27 22 26 1
28 24 27 1
29 24 28 1
30 24 29 1
31 25 30 1
32 30 31 2
33 32 9 1 #Down
34 33 34 1
35 34 35 1
36 35 36 1
37 36 32 1
38 32 33 1
39 30 34 1
40 18 37 1
41 37 38 1
42 39 40 1 #Down
43 40 41 1
44 40 42 2
45 39 43 1
46 39 44 1
47 43 44 1
48 41 45 1
49 45 46 1
50 45 47 2
51 45 48 2
52 46 49 1
53 46 50 1
54 50 49 1
55 51 52 1
56 51 53 2
57 39 52 1 #Up
58 35 51 1 #Up
59 44 54 1 #Down
60 54 55 2
|
|---|
