| Entry |
|
|---|
| Name |
Umibecestat (USAN/INN) |
|---|
| Formula |
C19H15ClF7N5O2
|
|---|
| Exact mass |
513.0803
|
|---|
| Mol weight |
513.79
|
|---|
| 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
BACE1
D11690 Umibecestat (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 34
1 C8x C 12.1800 -23.9400
2 C8y C 10.9900 -23.2400
3 C8y C 10.9900 -21.8400
4 N5x N 12.1800 -21.1400
5 C8y C 13.4400 -21.8400
6 C8x C 13.4400 -23.2400
7 X F 9.8000 -23.9400
8 N1b N 14.6300 -21.1400
9 C5a C 15.8200 -21.8400
10 C8y C 17.0100 -21.1400
11 O5a O 15.8200 -23.2400
12 N5x N 17.0100 -19.7400
13 C8x C 18.2700 -19.0400
14 C8y C 19.4600 -19.7400
15 C8x C 19.4600 -21.1400
16 C8y C 18.2700 -21.8400
17 X Cl 18.2700 -23.2400
18 C1d C 20.6500 -19.0400
19 X F 21.8400 -18.3400
20 C1z C 9.7747 -21.1449
21 C1x C 9.7689 -19.7403
22 O2x O 8.5536 -19.0453
23 C1z C 7.3441 -19.7503
24 C2y C 7.3499 -21.1549
25 N2x N 8.5652 -21.8499
26 C1a C 11.0052 -20.4276
27 N1a N 6.1469 -21.8560
28 C1d C 6.1288 -19.0554
29 C1a C 6.1434 -20.4501
30 X F 19.9500 -17.8276
31 X F 21.3500 -20.2524
32 X F 4.7288 -19.0554
33 X F 6.1288 -17.6554
34 X F 5.1389 -18.0654
BOND 36
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 2 7 1
8 5 8 1
9 8 9 1
10 9 10 1
11 9 11 2
12 10 12 2
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 10 16 1
18 16 17 1
19 14 18 1
20 18 19 1
21 20 3 1 #Up
22 20 21 1
23 21 22 1
24 22 23 1
25 23 24 1
26 24 25 2
27 20 25 1
28 20 26 1 #Down
29 24 27 1
30 23 28 1 #Down
31 23 29 1 #Up
32 18 30 1
33 18 31 1
34 28 32 1
35 28 33 1
36 28 34 1
|
|---|
