Entry |
|
Name |
Saquinavir mesylate;
Saquinavir mesilate
|
Formula |
C38H50N6O5. CH4SO3
|
Exact mass |
766.3724
|
Mol weight |
766.95
|
Structure |

|
Remark |
|
Pathway |
|
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
J05AE01 Saquinavir
D01160 Saquinavir mesylate (USP)
USP drug classification [BR:br08302]
Antivirals
Anti-HIV Agents, Protease Inhibitors (PI)
Saquinavir
D01160 Saquinavir mesylate (USP)
Drug groups [BR:br08330]
Antiviral
DG03107 Anti-HIV agent
DG01647 HIV protease inhibitor
DG00653 Saquinavir
D01160 Saquinavir mesylate
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00653 Saquinavir
D01160 Saquinavir mesylate
Transporter substrate
DG01665 ABCB1 substrate
DG00653 Saquinavir
D01160 Saquinavir mesylate
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
HIV protease inhibitor
D01160 Saquinavir mesylate (USP)
New drug approvals in Europe [br08329.html]
European public assessment reports (EPAR) authorised medicine
D01160
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D01160
Drug transporters
D01160
|
Other DBs |
|
KCF data |
ATOM 54
1 S4a S 36.8301 -20.3041
2 C1a C 35.4357 -20.2867
3 O1d O 38.2247 -20.2984
4 O1d O 36.8301 -18.8980
5 O1d O 36.8244 -21.7044
6 N1y N 28.9754 -18.1716
7 C1y C 30.1832 -17.4690
8 C1x C 28.9696 -19.5654
9 C1b C 27.7674 -17.4690
10 C1x C 31.3853 -18.1716
11 C5a C 30.1832 -16.0752
12 C1y C 30.1774 -20.2506
13 C1c C 26.5596 -18.1658
14 C1y C 31.3853 -19.5654
15 N1b N 31.3911 -15.3843
16 O5a O 28.9870 -15.3784
17 C1x C 30.1716 -21.6386
18 C1c C 25.3516 -17.4632
19 O1a O 26.5537 -19.5596
20 C1x C 32.5815 -20.2622
21 C1d C 32.5991 -16.0811
22 C1x C 31.3737 -22.3470
23 C1b C 25.3575 -16.0636
24 N1b N 24.1438 -18.1543
25 C1x C 32.5699 -21.6560
26 C8y C 26.5653 -15.3611
27 C5a C 22.9474 -17.4573
28 C8x C 27.7733 -14.6641
29 C8x C 25.3516 -14.6758
30 C1c C 21.7396 -18.1426
31 O5a O 22.9474 -16.0579
32 C8x C 27.7674 -13.2647
33 C8x C 25.3459 -13.2762
34 N1b N 20.5318 -17.4457
35 C1b C 21.7338 -19.8848
36 C8x C 26.5480 -12.5678
37 C5a C 19.3238 -18.1369
38 C5a C 22.9417 -20.5933
39 C8y C 18.1217 -17.4457
40 O5a O 19.3238 -19.5304
41 N1a N 22.9417 -21.9871
42 O5a O 24.1495 -19.9021
43 N5x N 16.9080 -18.1310
44 C8x C 18.1276 -16.0463
45 C8y C 15.6999 -17.4341
46 C8x C 16.9196 -15.3436
47 C8y C 15.7117 -16.0346
48 C8x C 14.5038 -18.1310
49 C8x C 14.5038 -15.3378
50 C8x C 13.2960 -17.4341
51 C8x C 13.2960 -16.0346
52 C1a C 33.8061 -16.7780
53 C1a C 33.2898 -14.8844
54 C1a C 31.8963 -17.2985
BOND 57
1 1 2 1
2 1 3 1
3 1 4 2
4 1 5 2
5 6 7 1
6 6 8 1
7 6 9 1
8 7 10 1
9 7 11 1 #Down
10 8 12 1
11 9 13 1
12 10 14 1
13 11 15 1
14 11 16 2
15 12 17 1
16 13 18 1
17 13 19 1 #Up
18 14 20 1
19 15 21 1
20 17 22 1
21 18 23 1 #Up
22 18 24 1
23 20 25 1
24 23 26 1
25 24 27 1
26 26 28 2
27 26 29 1
28 27 30 1
29 27 31 2
30 28 32 1
31 29 33 2
32 30 34 1
33 30 35 1 #Down
34 32 36 2
35 34 37 1
36 35 38 1
37 37 39 1
38 37 40 2
39 38 41 1
40 38 42 2
41 39 43 2
42 39 44 1
43 43 45 1
44 44 46 2
45 45 47 1
46 45 48 2
47 47 49 2
48 48 50 1
49 49 51 1
50 12 14 1
51 22 25 1
52 33 36 1
53 46 47 1
54 50 51 2
55 21 52 1
56 21 53 1
57 21 54 1
|