| Entry |
|
|---|
| Name |
Zegocractin (USAN/INN) |
|---|
| Formula |
C19H11ClF3N3O3
|
|---|
| Exact mass |
421.0441
|
|---|
| Mol weight |
421.75
|
|---|
| Structure |
|
|---|
| Efficacy |
Anti-inflammatory, Immunomodulator, Calcium release activated calcium channel blocker |
|---|
| Comment |
Treatment of acute inflammatory and immunologic diseases
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Ion channels
Other ion channels
Calcium channel
ORAI1
D13009 Zegocractin (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 29
1 C8x C 26.1800 -17.0100
2 C8x C 26.1800 -18.4100
3 C8x C 24.9900 -19.1100
4 C8y C 23.7300 -18.4100
5 C8y C 23.7300 -17.0100
6 C8y C 24.9900 -16.3100
7 X F 24.9900 -14.9100
8 C1a C 22.5400 -19.1100
9 C5a C 22.5400 -16.3100
10 N1b N 21.3500 -17.0100
11 O5a O 22.5400 -14.9100
12 C8y C 20.1600 -16.3100
13 N5x N 18.9700 -17.0100
14 C8x C 17.7100 -16.3100
15 C8y C 17.7100 -14.9100
16 N5x N 18.9000 -14.2100
17 C8x C 20.1600 -14.9100
18 C8y C 16.5200 -14.2100
19 C8x C 15.3300 -14.9100
20 C8y C 14.0700 -14.2100
21 C8y C 14.0700 -12.8100
22 C8x C 15.2600 -12.1100
23 C8y C 16.5200 -12.8100
24 O2x O 12.7400 -14.6300
25 C1z C 11.9000 -13.5100
26 O2x O 12.7400 -12.3900
27 X F 10.9200 -14.4900
28 X F 11.2000 -12.2500
29 X Cl 17.7100 -12.1100
BOND 32
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 4 8 1
9 5 9 1
10 9 10 1
11 9 11 2
12 10 12 1
13 12 13 2
14 13 14 1
15 14 15 2
16 15 16 1
17 16 17 2
18 12 17 1
19 15 18 1
20 18 19 2
21 19 20 1
22 20 21 2
23 21 22 1
24 22 23 2
25 18 23 1
26 20 24 1
27 24 25 1
28 25 26 1
29 21 26 1
30 25 27 1
31 25 28 1
32 23 29 1
|
|---|
