| Entry |
|
|---|
| Name |
Elexacaftor (USAN) |
|---|
| Formula |
C26H34F3N7O4S
|
|---|
| Exact mass |
597.2345
|
|---|
| Mol weight |
597.66
|
|---|
| Structure |
|
|---|
| Remark |
| Product (mixture): | D11700<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)
D11507 Elexacaftor (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 41
1 N5x N 18.0231 -16.0670
2 C8y C 18.0231 -17.4641
3 C8x C 19.2107 -18.1627
4 C8x C 20.4681 -17.4641
5 C8y C 20.4681 -16.0670
6 C8y C 19.2107 -15.3684
7 N1y N 19.2107 -13.9713
8 C1x C 20.3284 -13.1330
9 C1y C 19.9092 -11.8057
10 C1x C 18.5121 -11.8057
11 C1z C 18.0930 -13.1330
12 N4y N 16.8356 -18.1627
13 C5a C 21.6557 -15.3684
14 N1b N 22.9131 -16.0670
15 O5a O 21.6557 -13.9713
16 S4a S 24.1006 -15.3684
17 C8y C 25.2882 -16.0670
18 C1a C 17.3944 -14.3904
19 C1a C 16.9054 -12.4345
20 C1a C 20.7475 -10.6880
21 O3c O 25.0786 -14.3904
22 O3c O 22.8432 -14.6699
23 C8y C 25.2536 -17.4999
24 N5x N 26.6021 -17.9786
25 N4y N 27.4741 -16.8440
26 C8x C 26.6645 -15.6641
27 C1a C 28.8400 -16.8814
28 C1a C 24.1115 -18.2860
29 C8x C 15.5116 -17.7912
30 C8x C 14.7436 -18.9387
31 C8y C 15.5976 -20.0238
32 N5x N 16.8934 -19.5468
33 O2a O 15.2185 -21.3642
34 C1b C 13.8185 -21.3642
35 C1d C 13.1176 -22.5780
36 C1d C 11.6904 -22.5772
37 C1a C 13.8242 -23.8020
38 C1a C 12.3967 -23.8263
39 X F 10.9752 -23.8138
40 X F 11.0050 -21.3890
41 X F 10.2904 -22.5772
BOND 44
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 6 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 7 11 1
13 2 12 1
14 5 13 1
15 13 14 1
16 13 15 2
17 14 16 1
18 16 17 1
19 11 18 1
20 11 19 1
21 9 20 1 #Down
22 16 21 2
23 16 22 2
24 17 23 1
25 23 24 2
26 24 25 1
27 25 26 1
28 17 26 2
29 25 27 1
30 23 28 1
31 12 29 1
32 29 30 2
33 30 31 1
34 31 32 2
35 12 32 1
36 31 33 1
37 33 34 1
38 34 35 1
39 35 36 1
40 35 37 1
41 35 38 1
42 36 39 1
43 36 40 1
44 36 41 1
|
|---|
