Entry |
|
Name |
Pralnacasan (USAN/INN) |
Formula |
C26H29N5O7
|
Exact mass |
523.2067
|
Mol weight |
523.5378
|
Structure |
|
Efficacy |
Antirheumatic, Caspase 1 inhibitor |
Comment |
Treatment of rheumatoid arthritis
interleukin-1 beta converting enzyme (also known as caspase-1) inhibitor
|
Target |
|
Pathway |
hsa04621 | NOD-like receptor signaling pathway |
|
Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Cysteine peptidases
CASP1
D08978 Pralnacasan (USAN/INN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 38
1 C1y C 20.5800 -22.1200
2 C1y C 19.4600 -22.9600
3 C1x C 19.8800 -24.2900
4 C7x C 21.2800 -24.2900
5 O7x O 21.7000 -22.9600
6 O6a O 22.1200 -25.4100
7 O2a O 20.5800 -20.7200
8 C1b C 21.7700 -20.0200
9 C1a C 22.9600 -20.7200
10 N1b N 18.2700 -22.2600
11 C5a C 17.0800 -22.9600
12 O5a O 15.8900 -22.2600
13 C1y C 17.0800 -24.3600
14 N1y N 15.8900 -25.0600
15 N1y N 15.8900 -26.4600
16 C1x C 17.0800 -27.1600
17 C1x C 18.2700 -26.4600
18 C1x C 18.2700 -25.0600
19 C5x C 14.7700 -24.1500
20 C1y C 13.4400 -24.5000
21 C1x C 12.8100 -25.7600
22 C1x C 13.4400 -27.0200
23 C5x C 14.7700 -27.3000
24 O5x O 15.0500 -28.7000
25 O5x O 15.0500 -22.7500
26 N1b N 12.2500 -23.8000
27 C5a C 11.0600 -24.5000
28 O5a O 9.8700 -23.8000
29 C8y C 11.0600 -25.9000
30 C8y C 9.8700 -26.6000
31 C8y C 9.8700 -28.0000
32 C8x C 11.0600 -28.7000
33 C8x C 12.2500 -28.0000
34 N5x N 12.2500 -26.6000
35 C8x C 8.6100 -25.9000
36 C8x C 7.4200 -26.6000
37 C8x C 7.4200 -28.0000
38 C8x C 8.6100 -28.7000
BOND 42
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 4 6 2
7 1 7 1 #Down
8 7 8 1
9 8 9 1
10 2 10 1 #Down
11 10 11 1
12 11 12 2
13 13 11 1 #Down
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 13 18 1
20 20 21 1
21 21 22 1
22 19 20 1
23 15 23 1
24 14 19 1
25 22 23 1
26 23 24 2
27 19 25 2
28 20 26 1 #Down
29 26 27 1
30 27 28 2
31 27 29 1
32 29 30 1
33 30 31 1
34 31 32 1
35 32 33 2
36 33 34 1
37 29 34 2
38 30 35 2
39 35 36 1
40 36 37 2
41 37 38 1
42 31 38 2
|