| Entry |
|
|---|
| Name |
Emricasan (USAN/INN) |
|---|
| Formula |
C26H27F4N3O7
|
|---|
| Exact mass |
569.1785
|
|---|
| Mol weight |
569.50
|
|---|
| Structure |
|
|---|
| Efficacy |
Anti-inflammatory, Caspase 1 inhibitor |
|---|
| Comment |
Prevention of fibrosis and inflammation in chronic liver disease
|
|---|
| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Peptidases and inhibitors
Cysteine peptidases
Caspase family
CASP1
D10004 Emricasan (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 40
1 C8x C 9.9400 -17.6400
2 C8x C 9.9400 -19.0400
3 C8y C 11.1524 -19.7400
4 C8y C 12.3649 -19.0400
5 C8x C 12.3649 -17.6400
6 C8x C 11.1524 -16.9400
7 C1d C 11.1524 -21.1398
8 C1a C 12.5524 -21.1398
9 C1a C 9.7524 -21.1398
10 C1a C 11.1524 -22.5398
11 N1b N 13.5960 -19.7510
12 C5a C 14.8012 -19.0553
13 C5a C 15.9835 -19.7381
14 O5a O 14.8016 -17.6404
15 N1b N 17.1775 -19.0488
16 O5a O 15.9835 -21.1398
17 C1c C 18.3654 -19.7348
18 C5a C 19.5565 -19.0471
19 C1a C 18.3655 -21.1398
20 N1b N 20.7459 -19.7339
21 O5a O 19.5567 -17.6403
22 C1c C 21.9362 -19.0466
23 C5a C 23.1261 -19.7337
24 C1b C 24.3162 -19.0465
25 O5a O 23.1261 -21.1398
26 C1b C 21.9364 -17.6402
27 C6a C 23.1291 -16.9516
28 O6a O 24.3147 -17.6361
29 O6a O 23.1293 -15.5403
30 O2a O 25.5061 -19.7336
31 C8y C 26.6962 -19.0465
32 C8y C 27.8861 -19.7336
33 C8y C 29.0986 -19.0337
34 C8x C 29.0987 -17.6337
35 C8y C 27.9088 -16.9466
36 C8y C 26.6963 -17.6465
37 X F 25.4615 -16.9333
38 X F 27.9088 -15.5402
39 X F 27.8861 -21.1398
40 X F 30.3297 -19.7447
BOND 41
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 3 7 1
8 7 8 1
9 7 9 1
10 7 10 1
11 4 11 1
12 11 12 1
13 12 13 1
14 12 14 2
15 13 15 1
16 13 16 2
17 15 17 1
18 17 18 1
19 17 19 1 #Down
20 18 20 1
21 18 21 2
22 20 22 1
23 22 23 1
24 23 24 1
25 23 25 2
26 22 26 1 #Up
27 26 27 1
28 27 28 1
29 27 29 2
30 24 30 1
31 30 31 1
32 31 32 2
33 32 33 1
34 33 34 2
35 34 35 1
36 35 36 2
37 31 36 1
38 36 37 1
39 35 38 1
40 32 39 1
41 33 40 1
|
|---|
