| Entry |
|
|---|
| Name |
Ecopladib (USAN/INN) |
|---|
| Formula |
C39H33Cl3N2O5S
|
|---|
| Exact mass |
746.1176
|
|---|
| Mol weight |
748.11
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Analgesic, Anti-inflammatory, Cytosolic phospholipase A2-alpha inhibitor |
|---|
| Comment |
Treatment of pain and symptomatic management of arthritis
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04072 | Phospholipase D signaling pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Carboxylic-ester hydrolases
PLA2G4A
D03938 Ecopladib (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 50
1 C8x C 22.4620 -20.6282
2 C8x C 22.4620 -22.0267
3 C8x C 23.6730 -22.7259
4 C8x C 24.8842 -22.0267
5 C8y C 24.8842 -20.6282
6 C8x C 23.6730 -19.9290
7 C8x C 27.3063 -22.0267
8 C8y C 27.3063 -20.6282
9 C1c C 26.0953 -19.9290
10 C8x C 28.5175 -22.7259
11 C8x C 29.7285 -22.0267
12 C8x C 29.7285 -20.6282
13 C8x C 28.5175 -19.9290
14 N4y N 26.0953 -18.5305
15 C8y C 27.2284 -17.7072
16 C8y C 26.7956 -16.3752
17 C8y C 25.3949 -16.3752
18 C8y C 24.9621 -17.7072
19 C8x C 24.4592 -15.3360
20 C8y C 23.0913 -15.6266
21 C8x C 22.6584 -16.9588
22 C8x C 23.5942 -17.9980
23 X Cl 22.1390 -14.5696
24 C1b C 28.4408 -18.4072
25 C1b C 29.6533 -17.7072
26 C1b C 27.4956 -15.0928
27 C1b C 28.8956 -15.0928
28 N1b N 30.8868 -18.4197
29 S4a S 32.0908 -17.7246
30 C1b C 33.2737 -18.4078
31 C8y C 34.4674 -17.7186
32 C8x C 35.6555 -18.4047
33 C8y C 36.8680 -17.7048
34 C8y C 36.8681 -16.3048
35 C8x C 35.6800 -15.6187
36 C8x C 34.4675 -16.3186
37 X Cl 38.0946 -15.5966
38 X Cl 38.0991 -18.4158
39 O3c O 33.0807 -16.7347
40 O3c O 31.1008 -16.7347
41 O2a O 29.5875 -13.8949
42 C8y C 31.0095 -13.8257
43 C8x C 31.7836 -15.0269
44 C8x C 33.1819 -15.0285
45 C8y C 33.8219 -13.7833
46 C8x C 33.0478 -12.5822
47 C8x C 31.6495 -12.5806
48 C6a C 35.2080 -13.7856
49 O6a O 35.9689 -14.9664
50 O6a O 35.8467 -12.5431
BOND 55
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 7 8 1
8 8 9 1
9 5 9 1
10 7 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 8 13 2
15 9 14 1
16 14 15 1
17 15 16 2
18 16 17 1
19 17 18 1
20 14 18 1
21 17 19 2
22 19 20 1
23 20 21 2
24 21 22 1
25 18 22 2
26 20 23 1
27 15 24 1
28 24 25 1
29 16 26 1
30 26 27 1
31 25 28 1
32 28 29 1
33 29 30 1
34 30 31 1
35 31 32 2
36 32 33 1
37 33 34 2
38 34 35 1
39 35 36 2
40 31 36 1
41 34 37 1
42 33 38 1
43 29 39 2
44 29 40 2
45 27 41 1
46 41 42 1
47 42 43 2
48 43 44 1
49 44 45 2
50 45 46 1
51 46 47 2
52 42 47 1
53 45 48 1
54 48 49 2
55 48 50 1
|
|---|
