| Entry |
|
|---|
| Name |
Giripladib (USAN) |
|---|
| Formula |
C41H36ClF3N2O4S
|
|---|
| Exact mass |
744.2036
|
|---|
| Mol weight |
745.25
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Analgesic, Anti-inflammatory, Cytosolic phospholipase A2-alpha inhibitor |
|---|
| Comment |
Treatment of pain and symptomatic management of arthritis
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Carboxylic-ester hydrolases
PLA2G4A
D06600 Giripladib (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 52
1 C8x C 32.5500 -28.6300
2 C8x C 32.5500 -30.0300
3 C8x C 33.7624 -30.7300
4 C8x C 34.9749 -30.0300
5 C8y C 34.9749 -28.6300
6 C8x C 33.7624 -27.9300
7 C1c C 36.2060 -27.9190
8 C8y C 37.4112 -28.6147
9 N4y N 36.2057 -26.5301
10 C8x C 37.4116 -30.0296
11 C8x C 38.6242 -30.7293
12 C8x C 39.8365 -30.0289
13 C8x C 39.8360 -28.6139
14 C8x C 38.6234 -27.9143
15 C8y C 37.3278 -25.7143
16 C8y C 36.8988 -24.3950
17 C8y C 35.5114 -24.3954
18 C8y C 35.0831 -25.7149
19 C8x C 34.5744 -23.3553
20 C8y C 33.2050 -23.6467
21 C8x C 32.7767 -24.9663
22 C8x C 33.7138 -26.0064
23 C1b C 38.5224 -26.3900
24 C1b C 39.7349 -25.6900
25 N1b N 40.9473 -26.3900
26 S4a S 42.1597 -25.6900
27 C1b C 43.3722 -26.3900
28 C8y C 44.5846 -25.6900
29 C8y C 45.7970 -26.3900
30 O3c O 41.1698 -24.7001
31 O3c O 43.1497 -24.7001
32 C1b C 37.5695 -23.2060
33 C8x C 47.0094 -25.6900
34 C8x C 47.0095 -24.2900
35 C8x C 45.7971 -23.5900
36 C8x C 44.5846 -24.2900
37 C1d C 45.7970 -27.7899
38 X F 45.7970 -29.1899
39 X F 44.5846 -28.4899
40 X F 47.0094 -28.4899
41 C1b C 38.9899 -23.2229
42 C1b C 39.6750 -22.0020
43 C8y C 41.0750 -22.0020
44 C8x C 41.7693 -23.2041
45 C8x C 43.1693 -23.2039
46 C8y C 43.8691 -21.9914
47 C8x C 43.1749 -20.7893
48 C8x C 41.7749 -20.7895
49 C6a C 45.2900 -21.9914
50 O6a O 45.9851 -23.1953
51 O6a O 45.9949 -20.7704
52 X Cl 32.2636 -22.6016
BOND 57
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 1
9 7 9 1
10 8 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 2
15 8 14 1
16 9 15 1
17 15 16 2
18 16 17 1
19 17 18 1
20 9 18 1
21 17 19 2
22 19 20 1
23 20 21 2
24 21 22 1
25 18 22 2
26 15 23 1
27 23 24 1
28 24 25 1
29 25 26 1
30 26 27 1
31 27 28 1
32 28 29 2
33 26 30 2
34 26 31 2
35 16 32 1
36 29 33 1
37 33 34 2
38 34 35 1
39 35 36 2
40 28 36 1
41 29 37 1
42 37 38 1
43 37 39 1
44 37 40 1
45 32 41 1
46 41 42 1
47 42 43 1
48 43 44 2
49 44 45 1
50 45 46 2
51 46 47 1
52 47 48 2
53 43 48 1
54 46 49 1
55 49 50 2
56 49 51 1
57 20 52 1
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|---|
