| Entry |
|
|---|
| Name |
Halopredone (INN) |
|---|
| Formula |
C21H25BrF2O5
|
|---|
| Exact mass |
474.0853
|
|---|
| Mol weight |
475.32
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Anti-inflammatory (topical), Glucocorticoid receptor partial agonist |
|---|
| Comment |
Adrenal cortex hormone (synthetic)
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Nuclear receptors
Estrogen like receptors
3-Ketosteroid receptor
NR3C1 (GR)
D08036 Halopredone (INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 29
1 C2y C 23.8700 -22.0500
2 C5x C 23.8700 -23.3800
3 C2x C 25.0600 -24.0800
4 C2y C 26.2500 -23.3800
5 C1z C 26.2500 -22.0500
6 C2x C 25.0600 -21.3500
7 C1y C 27.4400 -24.0800
8 C1x C 28.6300 -23.3800
9 C1y C 28.6300 -22.0500
10 C1z C 27.4400 -21.3500
11 C1y C 29.8900 -21.3500
12 C1z C 29.8900 -19.9500
13 C1x C 28.6300 -19.1800
14 C1y C 27.4400 -19.9500
15 X Br 22.6800 -21.3500
16 O5x O 22.6800 -24.0800
17 C1a C 26.2500 -20.6500
18 O1a O 26.2500 -19.1800
19 C1a C 29.8900 -18.4800
20 X F 27.4400 -25.4800
21 X F 27.4400 -22.6800
22 C1x C 32.3149 -21.3500
23 C1x C 32.3149 -19.9500
24 C1z C 31.1024 -19.2500
25 C5a C 31.1024 -17.7102
26 O1a O 32.2979 -18.5596
27 C1b C 29.9077 -16.9447
28 O5a O 32.3134 -17.0477
29 O1a O 28.6523 -17.5943
BOND 32
1 1 2 1
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 1
17 1 15 1
18 2 16 2
19 5 17 1 #Up
20 14 18 1 #Up
21 12 19 1 #Up
22 7 20 1 #Up
23 10 21 1 #Down
24 11 22 1
25 22 23 1
26 23 24 1
27 12 24 1
28 24 25 1 #Up
29 24 26 1 #Down
30 25 27 1
31 25 28 2
32 27 29 1
|
|---|
