| Entry |
|
|---|
| Name |
Avagacestat (USAN) |
|---|
| Formula |
C20H17ClF4N4O4S
|
|---|
| Exact mass |
520.0595
|
|---|
| Mol weight |
520.89
|
|---|
| Structure |
|
|---|
| Efficacy |
Dementia therapeutic agent, gamma-Secretase inhibitor |
|---|
| Comment |
Treatment of Alzheimer's disease
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Structure map |
| map07056 | Agents for Alzheimer-type dementia |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Aspartic peptidases
PSEN1/PSENEN/NCSTN/APH1A
D09869 Avagacestat (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 34
1 C8x C 14.9100 -20.3000
2 C8y C 14.9100 -21.7000
3 C8x C 16.1000 -22.4000
4 C8x C 17.3600 -21.7000
5 C8y C 17.3600 -20.3000
6 C8y C 16.1000 -19.6000
7 C1b C 18.5500 -19.6000
8 N1c N 19.7400 -20.3000
9 C1c C 20.9300 -19.6000
10 C1b C 22.1200 -20.3000
11 C1b C 23.3100 -19.6000
12 S4a S 19.7400 -21.7000
13 C8y C 19.7400 -23.1000
14 O3c O 21.1400 -21.7000
15 C1d C 24.5000 -20.3000
16 C5a C 20.9300 -18.2000
17 N1a N 19.7400 -17.5000
18 O5a O 22.1200 -17.5000
19 X F 25.6900 -19.6000
20 X F 24.5000 -21.7000
21 X F 25.7600 -21.0000
22 O3c O 18.3400 -21.7000
23 X F 16.1000 -18.2000
24 C8y C 13.7200 -22.4000
25 C8x C 11.9000 -23.7300
26 N5x N 13.3000 -23.7300
27 N5x N 12.6000 -21.5600
28 O2x O 11.4800 -22.4000
29 C8x C 18.5276 -23.8000
30 C8x C 18.5276 -25.2000
31 C8y C 19.7400 -25.9000
32 C8x C 20.9524 -25.2000
33 C8x C 20.9524 -23.8000
34 X Cl 19.7400 -27.3000
BOND 36
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 1
9 8 9 1
10 9 10 1 #Up
11 10 11 1
12 8 12 1
13 12 13 1
14 12 14 2
15 11 15 1
16 9 16 1
17 16 17 1
18 16 18 2
19 15 19 1
20 15 20 1
21 15 21 1
22 12 22 2
23 6 23 1
24 2 24 1
25 25 26 2
26 26 24 1
27 24 27 2
28 27 28 1
29 25 28 1
30 13 29 1
31 29 30 2
32 30 31 1
33 31 32 2
34 32 33 1
35 13 33 2
36 31 34 1
|
|---|
