| Entry |
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| Name |
Elagolix (USAN/INN) |
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| Formula |
C32H30F5N3O5
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| Exact mass |
631.2106
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| Mol weight |
631.59
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| Structure |
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| Simcomp |
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| Remark |
| Product (DG01345): | D09336<US> |
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| Efficacy |
Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist |
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| Comment |
Treatment of hormone-dependent diseases such as endometriosis, uterine fibroids, prostate cancer, and benign prostatic hyperplasia
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| Target |
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
H01C HYPOTHALAMIC HORMONES
H01CC Anti-gonadotropin-releasing hormones
H01CC03 Elagolix
D09335 Elagolix (USAN/INN)
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Gonadotropin-releasing hormone
GNRHR
D09335 Elagolix (USAN/INN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 45
1 C8x C 10.7800 -20.3700
2 C8y C 10.7800 -21.7700
3 C8y C 11.9924 -22.4700
4 C8y C 13.2049 -21.7700
5 C8x C 13.2049 -20.3700
6 C8x C 11.9924 -19.6700
7 X F 11.9924 -23.8698
8 O2a O 9.5676 -22.4700
9 C1a C 8.3721 -21.7796
10 C8y C 14.4360 -22.4810
11 C8y C 14.4357 -23.8699
12 N4y N 15.6480 -24.5702
13 C8y C 16.8606 -23.8705
14 N4y N 16.8609 -22.4816
15 C8y C 15.6486 -21.7813
16 O5x O 15.6487 -20.3704
17 C1a C 13.2113 -24.5765
18 C1b C 15.6477 -26.8796
19 C1b C 18.0853 -21.7751
20 O5x O 18.0797 -24.5747
21 C8y C 16.8842 -27.5941
22 C8y C 16.8836 -28.9799
23 C8x C 18.0957 -29.6805
24 C8x C 19.3085 -28.9810
25 C8x C 19.3091 -27.5951
26 C8y C 18.0969 -26.8946
27 C1d C 15.6607 -29.6853
28 X F 14.4482 -30.3853
29 X F 16.3607 -30.8978
30 X F 14.9607 -28.4729
31 X F 18.0971 -25.4804
32 C1c C 19.2763 -22.4633
33 N1b N 20.4663 -21.7767
34 C1b C 21.6559 -22.4640
35 C1b C 22.8465 -21.7770
36 C1b C 24.0358 -22.4642
37 C6a C 25.2265 -21.7771
38 O6a O 26.4157 -22.4643
39 O6a O 25.2271 -20.3703
40 C8y C 19.9763 -23.6757
41 C8x C 19.2767 -24.8875
42 C8x C 19.9767 -26.0999
43 C8x C 21.3767 -26.0999
44 C8x C 22.0763 -24.8882
45 C8x C 21.3763 -23.6758
BOND 48
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 3 7 1
8 2 8 1
9 8 9 1
10 4 10 1
11 10 11 2
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 10 15 1
17 15 16 2
18 11 17 1
19 12 18 1
20 14 19 1
21 13 20 2
22 18 21 1
23 21 22 2
24 22 23 1
25 23 24 2
26 24 25 1
27 25 26 2
28 21 26 1
29 22 27 1
30 27 28 1
31 27 29 1
32 27 30 1
33 26 31 1
34 19 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 35 36 1
39 36 37 1
40 37 38 1
41 37 39 2
42 32 40 1 #Down
43 40 41 2
44 41 42 1
45 42 43 2
46 43 44 1
47 44 45 2
48 40 45 1
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