| Entry |
|
|---|
| Name |
Nivocasan (USAN) |
|---|
| Formula |
C21H22FN3O5
|
|---|
| Exact mass |
415.1543
|
|---|
| Mol weight |
415.4149
|
|---|
| Structure |
|
|---|
| Efficacy |
Hepatoprotectant, Caspase 1 inhibitor |
|---|
| Comment |
Apoptosis prevention during cell stress
|
|---|
| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Cysteine peptidases
CASP1
D09938 Nivocasan (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 30
1 C8x C 12.9500 -26.1800
2 C8x C 12.9500 -27.5800
3 N5x N 14.1400 -28.2800
4 C8x C 15.4000 -27.5800
5 C8y C 15.4000 -26.1800
6 C8y C 14.1400 -25.4800
7 C8y C 16.5900 -25.4800
8 C8x C 16.5900 -24.0800
9 C8x C 15.4000 -23.3800
10 C8x C 14.1400 -24.0800
11 C2y C 17.7800 -26.1800
12 N2x N 18.2000 -27.5100
13 O2x O 19.6000 -27.5100
14 C1z C 20.0200 -26.1800
15 C1x C 18.9000 -25.3400
16 C5a C 21.2100 -25.4800
17 N1b N 22.4000 -26.1800
18 C1y C 23.5900 -25.4800
19 C1c C 20.7200 -27.3700
20 C1a C 22.1200 -27.3700
21 C1a C 20.0200 -28.5600
22 C1z C 24.9900 -25.4800
23 O7x O 25.4100 -24.1500
24 C7x C 24.2900 -23.3100
25 C1x C 23.1700 -24.1500
26 O6a O 24.2900 -21.9100
27 O1a O 25.5500 -27.0200
28 C1b C 26.1800 -26.1800
29 X F 27.3700 -25.4800
30 O5a O 21.2100 -24.0800
BOND 33
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 2
9 8 9 1
10 9 10 2
11 6 10 1
12 7 11 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 11 1
17 12 11 2
18 16 17 1
19 14 16 1 #Up
20 18 17 1 #Up
21 14 19 1 #Down
22 19 20 1
23 19 21 1
24 18 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 18 25 1
29 24 26 2
30 22 27 1 #Up
31 22 28 1 #Down
32 28 29 1
33 16 30 2
|
|---|
