| Entry |
|
|---|
| Name |
Clesacostat tromethamine (USAN) |
|---|
| Formula |
C28H30N4O5. C4H11NO3
|
|---|
| Exact mass |
623.2955
|
|---|
| Mol weight |
623.70
|
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| Structure |
|
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| Remark |
|
|---|
| Efficacy |
Acetyl-CoA carboxylase inhibitor |
|---|
| Comment |
Treatment of nonalcoholic steatohepatitis (NASH)
|
|---|
| Target |
|
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| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Ligases (EC6)
Acetyl-CoA carboxylase
ACACA
D11903 Clesacostat tromethamine (USAN)
ACACB
D11903 Clesacostat tromethamine (USAN)
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 45
1 C8x C 11.6122 -17.6281
2 C8y C 11.6122 -19.0272
3 C8x C 12.8014 -19.7267
4 C8x C 14.0605 -19.0272
5 C8y C 14.0605 -17.6281
6 C8x C 12.8014 -16.9286
7 C6a C 10.4230 -19.7267
8 O6a O 9.2338 -19.0272
9 O6a O 10.4230 -21.1258
10 C8y C 15.2497 -16.9286
11 C8x C 16.4389 -17.6281
12 C8y C 17.6981 -16.9286
13 C8x C 17.6981 -15.5295
14 C8y C 16.5089 -14.8300
15 N5x N 15.2497 -15.5295
16 O2a O 16.5089 -13.4309
17 C1a C 17.6981 -12.7314
18 C5a C 18.8873 -17.6281
19 N1y N 20.0765 -16.9286
20 O5a O 18.8873 -19.0272
21 C1x C 21.2657 -17.6281
22 C1x C 22.5248 -16.9286
23 C1z C 22.5248 -15.5295
24 C1x C 21.3356 -14.8300
25 C1x C 20.0765 -15.5295
26 C1x C 22.5248 -14.1305
27 C1x C 23.7140 -16.2291
28 C8y C 24.9732 -15.5295
29 C8y C 24.9732 -14.1305
30 C5x C 23.7140 -13.4309
31 O5x O 23.7140 -12.0319
32 C8x C 26.3023 -15.9493
33 N5x N 27.1417 -14.8300
34 N4y N 26.3023 -13.7108
35 C1c C 26.7220 -12.3817
36 C1a C 28.0511 -11.9619
37 C1a C 25.8826 -11.2624
38 C1b C 25.2700 -19.3900
39 C1d C 26.4824 -20.0900
40 O1a O 24.0576 -20.0900
41 C1b C 27.6779 -19.3996
42 O1a O 28.8653 -20.0851
43 C1b C 26.4825 -21.4898
44 N1a N 26.4824 -18.6900
45 O1a O 27.6781 -22.1802
BOND 48
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 2 7 1
8 7 8 1
9 7 9 2
10 5 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 13 14 1
15 14 15 2
16 10 15 1
17 14 16 1
18 16 17 1
19 12 18 1
20 18 19 1
21 18 20 2
22 19 21 1
23 21 22 1
24 22 23 1
25 23 24 1
26 24 25 1
27 19 25 1
28 26 23 1
29 23 27 1
30 27 28 1
31 28 29 2
32 29 30 1
33 26 30 1
34 30 31 2
35 28 32 1
36 32 33 2
37 33 34 1
38 29 34 1
39 34 35 1
40 35 36 1
41 35 37 1
42 38 39 1
43 38 40 1
44 39 41 1
45 41 42 1
46 39 43 1
47 39 44 1
48 43 45 1
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