| Entry |
|
|---|
| Name |
Verubecestat (JAN/USAN/INN) |
|---|
| Formula |
C17H17F2N5O3S
|
|---|
| Exact mass |
409.1020
|
|---|
| Mol weight |
409.41
|
|---|
| Structure |
|
|---|
| Efficacy |
Dementia therapeutic agent, beta-Secretase inhibitor |
|---|
| Comment |
Treatment of Alzheimer's disease
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Peptidases and inhibitors
Aspartic peptidases
Pepsin family
BACE
D10739 Verubecestat (JAN/USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 28
1 C1z C 14.9855 -16.3101
2 C1x C 14.9855 -14.9101
3 S2x S 13.7731 -14.2101
4 N1y N 12.5606 -14.9101
5 C2y C 12.5606 -16.3101
6 N2x N 13.7731 -17.0101
7 O3c O 12.7832 -13.2202
8 O3c O 14.7630 -13.2202
9 C1a C 11.3482 -14.2101
10 N1a N 11.3482 -17.0101
11 C1a C 15.9754 -15.3201
12 N5x N 22.2601 -14.9101
13 C8y C 22.2601 -16.3101
14 C8x C 23.4725 -17.0101
15 C8x C 24.6850 -16.3101
16 C8y C 24.6850 -14.9101
17 C8x C 23.4725 -14.2101
18 N1b N 19.8352 -16.3101
19 C5a C 21.0477 -17.0101
20 C8y C 18.6228 -17.0101
21 C8x C 18.6228 -18.4101
22 O5a O 21.0477 -18.4101
23 C8x C 17.4104 -16.3101
24 C8y C 16.1979 -17.0101
25 C8y C 16.1979 -18.4101
26 C8x C 17.4104 -19.1101
27 X F 14.9855 -19.1101
28 X F 25.8975 -14.2101
BOND 30
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 2
6 1 6 1
7 3 7 2
8 3 8 2
9 4 9 1
10 5 10 1
11 1 11 1 #Down
12 12 13 2
13 13 14 1
14 14 15 2
15 15 16 1
16 16 17 2
17 12 17 1
18 18 19 1
19 13 19 1
20 18 20 1
21 20 21 1
22 19 22 2
23 20 23 2
24 23 24 1
25 24 25 2
26 25 26 1
27 21 26 2
28 25 27 1
29 16 28 1
30 1 24 1 #Up
|
|---|
