| Entry |
|
|---|
| Name |
Tovinontrine (USAN/INN) |
|---|
| Formula |
C21H26N6O2
|
|---|
| Exact mass |
394.2117
|
|---|
| Mol weight |
394.47
|
|---|
| Structure |
|
|---|
| Efficacy |
Phosphodiesterase 9 inhibitor |
|---|
| Comment |
Treatment of sickle cell disease and beta thalassemia
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE9
D12203 Tovinontrine (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 29
1 N4y N 14.2800 -15.9600
2 C8y C 14.2800 -17.3600
3 C8y C 15.4700 -18.0600
4 N4x N 16.7300 -17.3600
5 C8y C 16.7300 -15.9600
6 C8x C 15.4700 -15.2600
7 O5x O 15.4700 -19.4600
8 C8y C 12.9500 -15.5400
9 N5x N 12.1100 -16.6600
10 C8x C 12.9500 -17.7800
11 C1y C 12.5300 -14.2100
12 C1x C 13.5100 -13.1600
13 C1x C 13.0200 -11.8300
14 O2x O 11.6900 -11.5500
15 C1x C 10.7100 -12.6000
16 C1x C 11.1300 -13.9300
17 C1y C 17.9200 -15.2600
18 C1x C 19.2500 -15.6800
19 N1y N 20.0900 -14.5600
20 C1x C 19.2500 -13.4400
21 C1y C 17.9200 -13.8600
22 C1b C 21.4900 -14.5600
23 C8y C 22.1900 -13.3700
24 N5x N 23.5900 -13.3700
25 C8x C 24.2900 -12.1100
26 C8x C 23.5900 -10.9200
27 C8x C 22.1900 -10.9200
28 N5x N 21.4900 -12.1100
29 C1a C 16.8000 -13.0200
BOND 33
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 1 8 1
9 8 9 2
10 2 10 2
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 1
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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|---|
