| Entry |
|
|---|
| Name |
Edelinontrine (USAN/INN) |
|---|
| Formula |
C20H25N7O2
|
|---|
| Exact mass |
395.2070
|
|---|
| Mol weight |
395.46
|
|---|
| Structure |
|
|---|
| Efficacy |
Phosphodiesterase 9 inhibitor |
|---|
| Comment |
Treatment of heart failure; previously investigated for the treatment of patients with Alzheimer's disease and sickle cell disease
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE9
D13001 Edelinontrine (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 29
1 C8y C 16.3800 -16.8000
2 C8y C 16.3800 -18.1300
3 C8y C 17.5700 -18.8300
4 N4x N 18.8300 -18.1300
5 C8y C 18.8300 -16.8000
6 N5x N 17.5700 -16.1000
7 O5x O 17.5700 -20.2300
8 N4y N 15.0500 -16.3800
9 N5x N 14.2100 -17.5000
10 C8x C 15.0500 -18.5500
11 C1y C 14.6300 -15.0500
12 C1x C 15.6100 -14.0000
13 C1x C 15.1200 -12.6700
14 O2x O 13.7900 -12.3900
15 C1x C 12.8100 -13.4400
16 C1x C 13.2300 -14.7700
17 C1y C 19.9500 -16.1000
18 C1x C 21.2800 -16.5200
19 N1y N 22.1200 -15.4000
20 C1x C 21.2800 -14.2800
21 C1y C 19.9500 -14.7000
22 C1b C 23.5900 -15.4000
23 C8y C 24.2900 -14.2100
24 N5x N 25.6900 -14.2100
25 C8x C 26.3900 -12.9500
26 C8x C 25.6900 -11.7600
27 C8x C 24.2900 -11.7600
28 N5x N 23.5900 -12.9500
29 C1a C 18.9000 -13.8600
BOND 33
1 1 2 2
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 1 8 1
9 8 9 1
10 2 10 1
11 11 8 1
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 11 16 1
18 9 10 2
19 17 5 1 #Up
20 17 18 1
21 18 19 1
22 19 20 1
23 20 21 1
24 17 21 1
25 19 22 1
26 22 23 1
27 23 24 2
28 24 25 1
29 25 26 2
30 26 27 1
31 27 28 2
32 23 28 1
33 21 29 1 #Down
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|---|
