| Entry |
|
|---|
| Name |
Dagrocorat (USAN/INN) |
|---|
| Formula |
C29H29F3N2O2
|
|---|
| Exact mass |
494.2181
|
|---|
| Mol weight |
494.548
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Anti-inflammatory, Antirheumatic, Glucocorticoid receptor modulator |
|---|
| Comment |
Treatment of rheumatoid arthritis, inflammatory diseases
|
|---|
| 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)
D10617 Dagrocorat (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 36
1 C1x C 14.5670 -18.2788
2 C1z C 14.5670 -19.6794
3 C1x C 15.7800 -20.3798
4 C1y C 16.9931 -19.6794
5 C1z C 16.9931 -18.2788
6 C1x C 15.7800 -17.5784
7 C1x C 18.2060 -20.3798
8 C1x C 19.4191 -19.6794
9 C8y C 19.4191 -18.2788
10 C8y C 18.2060 -17.5784
11 C8x C 20.6321 -17.5784
12 C8y C 20.6321 -16.1778
13 C8x C 19.4191 -15.4774
14 C8x C 18.2060 -16.1778
15 C1b C 16.9931 -16.8783
16 C8y C 15.7801 -16.1780
17 C8x C 15.7801 -14.7773
18 C8x C 14.5670 -14.0770
19 C8x C 13.3540 -14.7773
20 C8x C 13.3540 -16.1780
21 C8x C 14.5670 -16.8783
22 C1d C 13.1663 -19.6794
23 X F 11.7656 -19.6794
24 O1a O 14.5668 -21.2424
25 C5a C 21.8451 -15.4774
26 N1b N 21.8451 -14.0768
27 C8y C 23.0581 -13.3764
28 C8y C 24.2711 -14.0768
29 C1a C 24.2711 -15.4774
30 O5a O 23.0581 -16.1778
31 N5x N 25.4841 -13.3764
32 C8x C 25.4841 -11.9758
33 C8x C 24.2711 -11.2754
34 C8x C 23.0581 -11.9758
35 X F 13.1663 -18.2788
36 X F 13.1663 -21.0801
BOND 40
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 10 14 2
17 5 15 1 #Down
18 15 16 1
19 16 17 1
20 17 18 2
21 18 19 1
22 19 20 2
23 20 21 1
24 16 21 2
25 2 22 1
26 22 23 1
27 2 24 1 #Down
28 12 25 1
29 25 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 25 30 2
34 28 31 2
35 31 32 1
36 32 33 2
37 33 34 1
38 27 34 2
39 22 35 1
40 22 36 1
|
|---|
