| Entry |
|
|---|
| Name |
Deutivacaftor (USAN/INN) |
|---|
| Formula |
C24H28N2O3
|
|---|
| Exact mass |
401.2665
|
|---|
| Mol weight |
392.49
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
| Product (mixture): | D13024<US> |
|
|---|
| Efficacy |
CFTR modulator |
|---|
| Comment |
Treatment of cystic fibrosis
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Transporters
ABC transporters
ABCC subfamily
CFTR (ABCC7)
D11423 Deutivacaftor (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 29
1 C8x C 11.9429 -18.2986
2 C8x C 11.9429 -16.9018
3 C8x C 13.1302 -16.2034
4 C8y C 14.3873 -16.9018
5 C8y C 14.3873 -18.2986
6 C8x C 13.1302 -18.9970
7 C8y C 15.5747 -16.2034
8 C8y C 16.7620 -16.9018
9 C8x C 16.7620 -18.2986
10 N4x N 15.5747 -18.9970
11 C5a C 17.9493 -16.2034
12 N1b N 19.1366 -16.9018
13 C8y C 20.3239 -16.2034
14 O5a O 17.9493 -14.8066
15 O5x O 15.5747 -14.8066
16 C8x C 20.3239 -14.8066
17 C8y C 21.5810 -14.1081
18 C8y C 22.8382 -14.8066
19 C8x C 22.8382 -16.2034
20 C8y C 21.5810 -16.9018
21 C1d C 21.5810 -18.2986
22 C1a C 22.8382 -18.9970
23 C1a C 20.3937 -18.9970
24 C1a C 21.5810 -19.6955
25 O1a O 21.5810 -12.7113
26 C1d C 24.0255 -14.1081
27 C1a C 25.2826 -13.4097
28 C1a C 24.7255 -15.3206
29 C1a C 23.3255 -12.8957
BOND 31
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 5 10 1
12 8 11 1
13 11 12 1
14 12 13 1
15 11 14 2
16 7 15 2
17 13 16 1
18 16 17 2
19 17 18 1
20 18 19 2
21 19 20 1
22 13 20 2
23 20 21 1
24 21 22 1
25 21 23 1
26 21 24 1
27 17 25 1
28 18 26 1
29 26 27 1
30 26 28 1
31 26 29 1
|
|---|
