| Entry |
|
|---|
| Name |
Emestedastat (USAN/INN) |
|---|
| Formula |
C19H19N5O2S
|
|---|
| Exact mass |
381.1259
|
|---|
| Mol weight |
381.45
|
|---|
| Structure |
|
|---|
| Efficacy |
Dementia therapeutic agent, Hydroxysteroid dehydrogenase inhibitor |
|---|
| Comment |
Treatment of Alzheimer's disease, enhancing cognition
|
|---|
| Target |
|
|---|
| Pathway |
| hsa00980 | Metabolism of xenobiotics by cytochrome P450 |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases (EC1)
Dehydrogenases
HSD11B1
D13200 Emestedastat (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 27
1 N1y N 20.2300 -16.4500
2 C1y C 19.1800 -16.1000
3 C1x C 17.6400 -16.6600
4 C1z C 16.9400 -15.4000
5 C1x C 18.0600 -15.8200
6 C1y C 19.5300 -15.2600
7 C1x C 18.8300 -14.7000
8 C1x C 19.5300 -13.5100
9 C5a C 21.4200 -17.1500
10 C8y C 22.6100 -16.4500
11 O5a O 21.4200 -18.5500
12 C8x C 13.3000 -16.1000
13 C8x C 13.3000 -17.5000
14 C8x C 14.4900 -18.2000
15 N5x N 15.7500 -17.5000
16 C8y C 15.7500 -16.1000
17 N5x N 14.4900 -15.4000
18 O1a O 16.9400 -14.0000
19 C8x C 23.9396 -16.8884
20 C8y C 24.7674 -15.7593
21 S2x S 23.9494 -14.6231
22 C8x C 22.6161 -15.0500
23 C8y C 26.1799 -15.7655
24 C8x C 26.9906 -16.8915
25 N4x N 28.3120 -16.4684
26 N5x N 28.3180 -15.0810
27 C8x C 27.0003 -14.6465
BOND 31
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 1 1
7 2 7 1
8 7 8 1
9 8 6 1
10 1 9 1
11 9 10 1
12 9 11 2
13 12 13 2
14 13 14 1
15 14 15 2
16 15 16 1
17 16 17 2
18 12 17 1
19 4 16 1 #Up
20 4 18 1 #Down
21 10 19 1
22 19 20 2
23 20 21 1
24 21 22 1
25 10 22 2
26 20 23 1
27 23 24 2
28 24 25 1
29 25 26 1
30 26 27 2
31 23 27 1
|
|---|
