Entry |
|
Name |
Gemlapodect (USAN/INN) |
Formula |
C22H21N7O3
|
Exact mass |
431.1706
|
Mol weight |
431.45
|
Structure |

|
Efficacy |
Phosphodiesterase inhibitor |
Comment |
Treatment of Tourette syndrome
|
Target |
|
Pathway |
|
Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE10A
D13073 Gemlapodect (USAN/INN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 32
1 C8y C 19.1100 -18.2000
2 C8x C 19.1100 -19.6000
3 C8x C 17.9200 -20.3000
4 N4y N 16.6600 -19.6000
5 C8y C 16.6600 -18.2000
6 C8x C 17.9200 -17.5000
7 N5x N 15.3300 -20.0200
8 C8y C 14.5600 -18.9000
9 N5x N 15.3300 -17.7800
10 C8y C 13.1600 -18.9000
11 C8x C 12.4600 -20.0900
12 C8x C 11.0600 -20.0900
13 C8x C 10.3600 -18.9000
14 C8x C 11.0600 -17.7100
15 C8x C 12.4600 -17.7100
16 N1b N 20.3000 -17.5000
17 C5a C 21.4900 -18.2000
18 C8y C 22.6800 -17.5000
19 O5a O 21.4900 -19.6000
20 C8y C 22.6800 -16.1000
21 C8x C 24.0100 -15.6100
22 N5x N 24.8500 -16.7300
23 N4y N 24.0800 -17.9200
24 C5a C 21.4900 -15.4000
25 O5a O 20.3000 -16.1000
26 N1y N 21.4900 -14.0000
27 C1x C 20.3000 -13.3000
28 C1x C 20.3000 -11.9000
29 O2x O 21.4900 -11.2000
30 C1x C 22.6800 -11.9000
31 C1x C 22.6800 -13.3000
32 C1a C 24.5700 -19.2500
BOND 36
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 2
9 8 9 1
10 5 9 2
11 8 10 1
12 10 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 14 15 2
17 10 15 1
18 1 16 1
19 16 17 1
20 17 18 1
21 17 19 2
22 18 20 2
23 20 21 1
24 21 22 2
25 22 23 1
26 18 23 1
27 24 25 2
28 24 20 1
29 24 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 30 31 1
35 26 31 1
36 23 32 1
|