| Entry |
|
|---|
| Name |
Etavopivat (USAN/INN) |
|---|
| Formula |
C22H23N3O6S
|
|---|
| Exact mass |
457.1308
|
|---|
| Mol weight |
457.4995
|
|---|
| Structure |
|
|---|
| Efficacy |
Anti-anemic, Pyruvate kinase-R activator |
|---|
| Comment |
Treatment of sickle cell disease
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Transferases (EC2)
Phosphotransferase
PKLR
D12362 Etavopivat (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 32
1 S4a S 18.3400 -10.1500
2 C8y C 19.5300 -10.8500
3 N1y N 17.1500 -10.8500
4 C1x C 15.8900 -10.2900
5 C2y C 14.9100 -11.3400
6 C2y C 15.6100 -12.5300
7 C1x C 17.0100 -12.2500
8 C1x C 13.5800 -11.6200
9 N1y N 13.4400 -12.9500
10 C1x C 14.7000 -13.5100
11 C1c C 11.0600 -12.9500
12 C5a C 12.2500 -13.6500
13 O5a O 12.2500 -15.0500
14 C1b C 9.8700 -13.6500
15 O1a O 8.6800 -12.9500
16 C8y C 11.0600 -11.5500
17 C8x C 9.8700 -9.4500
18 C8x C 9.8700 -10.8500
19 C8x C 12.3200 -10.8500
20 C8x C 12.3200 -9.4500
21 C8x C 11.0600 -8.7500
22 C8x C 19.5300 -12.2500
23 C8y C 20.7200 -12.9500
24 C8y C 21.9800 -12.2500
25 N5x N 21.9800 -10.8500
26 C8x C 20.7200 -10.1500
27 O2x O 20.6969 -14.3498
28 C1x C 21.8976 -15.0697
29 C1x C 23.1576 -14.3697
30 O2x O 23.1807 -12.9699
31 O3c O 17.6400 -8.9376
32 O3c O 19.0400 -8.9376
BOND 36
1 1 2 1
2 1 3 1
3 3 4 1
4 4 5 1
5 5 6 2
6 6 7 1
7 3 7 1
8 5 8 1
9 8 9 1
10 9 10 1
11 6 10 1
12 11 12 1
13 12 9 1
14 12 13 2
15 11 14 1 #Down
16 14 15 1
17 11 16 1
18 17 18 2
19 18 16 1
20 16 19 2
21 19 20 1
22 20 21 2
23 17 21 1
24 2 22 2
25 22 23 1
26 23 24 2
27 24 25 1
28 25 26 2
29 2 26 1
30 23 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 24 30 1
35 1 31 2
36 1 32 2
|
|---|
