| Entry |
|
|---|
| Name |
Goxalapladib (USAN) |
|---|
| Formula |
C40H39F5N4O3
|
|---|
| Exact mass |
718.2942
|
|---|
| Mol weight |
718.75
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Anti-atherosclerotic, Lipoprotein-associated phospholipase A2 (LP-PLA2) inhibitor |
|---|
| Comment |
Treatment of atherosclerosis
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Carboxylic-ester hydrolases
PLA2G7 (LP-PLA2)
D04368 Goxalapladib (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 52
1 C8y C 27.2805 -22.3842
2 C8x C 27.2805 -23.7885
3 C8y C 28.4967 -24.4907
4 C8y C 29.7129 -23.7885
5 C8y C 29.7129 -22.3842
6 N4y N 28.4967 -21.6820
7 O5x O 28.4967 -25.8948
8 C1b C 28.4967 -20.2779
9 C5a C 29.6960 -19.5854
10 N1c N 29.6962 -18.1715
11 C1b C 30.8912 -17.4815
12 O5a O 30.8868 -20.2730
13 C1y C 28.4588 -17.4568
14 C8y C 32.0797 -18.1677
15 C8x C 32.0798 -19.5753
16 C8x C 33.2959 -20.2774
17 C8y C 34.5122 -19.5752
18 C8x C 34.5121 -18.1676
19 C8x C 33.2958 -17.4655
20 C8y C 35.7290 -20.2777
21 C8x C 35.7291 -21.6818
22 C8x C 36.9451 -22.3840
23 C8y C 38.1613 -21.6818
24 C8x C 38.1613 -20.2777
25 C8x C 36.9451 -19.5755
26 C1d C 39.3797 -22.3852
27 X F 40.5797 -21.6922
28 X F 39.3798 -23.7883
29 X F 40.5790 -23.0775
30 C1b C 26.0643 -21.6820
31 C1b C 24.8651 -22.3746
32 C8y C 23.6741 -21.6870
33 C8x C 23.6740 -20.2779
34 C8x C 22.4578 -19.5758
35 C8x C 21.2416 -20.2782
36 C8y C 21.2418 -21.6873
37 C8y C 22.4581 -22.3893
38 C1x C 28.4586 -16.0248
39 C1x C 27.2466 -15.3253
40 N1y N 26.0347 -16.0252
41 C1x C 26.0350 -17.4572
42 C1x C 27.2470 -18.1567
43 C1b C 24.8203 -15.3242
44 C1b C 23.6249 -16.0149
45 O2a O 22.4381 -15.3300
46 C1a C 21.2475 -16.0178
47 C8x C 30.9248 -24.4882
48 C8x C 32.1367 -23.7885
49 C8x C 32.1367 -22.3842
50 N5x N 30.9248 -21.6845
51 X F 22.4582 -23.7912
52 X F 20.0522 -22.3746
BOND 57
1 1 2 2
2 2 3 1
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 1
7 3 7 2
8 6 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 9 12 2
13 10 13 1
14 11 14 1
15 14 15 2
16 15 16 1
17 16 17 2
18 17 18 1
19 18 19 2
20 14 19 1
21 17 20 1
22 20 21 2
23 21 22 1
24 22 23 2
25 23 24 1
26 24 25 2
27 20 25 1
28 23 26 1
29 26 27 1
30 26 28 1
31 26 29 1
32 1 30 1
33 30 31 1
34 31 32 1
35 32 33 2
36 33 34 1
37 34 35 2
38 35 36 1
39 36 37 2
40 32 37 1
41 13 38 1
42 38 39 1
43 39 40 1
44 40 41 1
45 41 42 1
46 13 42 1
47 40 43 1
48 43 44 1
49 44 45 1
50 45 46 1
51 4 47 1
52 47 48 2
53 48 49 1
54 49 50 2
55 5 50 1
56 37 51 1
57 36 52 1
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|---|
