| Entry |
|
|---|
| Name |
Rodatristat ethyl (USAN) |
|---|
| Formula |
C29H31ClF3N5O3
|
|---|
| Exact mass |
589.2068
|
|---|
| Mol weight |
590.03
|
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| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antihypertensive, Tryptophan hydroxylase inhibitor |
|---|
| Comment |
Treatment of pulmonary arterial hypertension
|
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| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases (EC1)
Other monooxygenases
TPH1
D11318 Rodatristat ethyl (USAN)
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 41
1 N5x N 17.4167 -18.8856
2 C8y C 17.4167 -17.4867
3 C8x C 18.6058 -16.7872
4 C8y C 19.8649 -17.4867
5 N5x N 19.8649 -18.8856
6 C8y C 18.6058 -19.5851
7 N1a N 18.6058 -20.9840
8 N1y N 21.0539 -16.7872
9 C1x C 21.0539 -15.3883
10 C1x C 22.3130 -14.6888
11 C1z C 23.5021 -15.3883
12 C1x C 23.5021 -16.7872
13 C1x C 22.3130 -17.4867
14 C1x C 23.6420 -13.9893
15 C1y C 25.0409 -13.7095
16 N1x N 25.7404 -14.8986
17 C1x C 24.7611 -15.9478
18 O2a O 16.2276 -16.7872
19 C1c C 15.0385 -17.4867
20 C8y C 13.8494 -16.7872
21 C8x C 12.6603 -17.4867
22 C8x C 11.4013 -16.7872
23 C8y C 11.4013 -15.3883
24 C8x C 12.5904 -14.6888
25 C8y C 13.8494 -15.3883
26 X Cl 10.2122 -14.6888
27 C7a C 25.6005 -12.4505
28 O7a O 26.9994 -12.2407
29 O6a O 24.7611 -11.3314
30 C1d C 15.0385 -18.8856
31 C8y C 15.0385 -14.6888
32 C8x C 15.0385 -13.2899
33 C8x C 16.2976 -12.5904
34 C8x C 17.4867 -13.2899
35 C8x C 17.4867 -14.6888
36 C8x C 16.2976 -15.3883
37 X F 13.8494 -19.5851
38 X F 16.2276 -19.5851
39 X F 15.0385 -20.2845
40 C1b C 27.8839 -13.3517
41 C1a C 29.2423 -13.1483
BOND 45
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 8 9 1
10 9 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 8 13 1
15 11 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 11 17 1
20 2 18 1
21 18 19 1
22 19 20 1
23 20 21 2
24 21 22 1
25 22 23 2
26 23 24 1
27 24 25 2
28 20 25 1
29 23 26 1
30 15 27 1 #Up
31 27 28 1
32 27 29 2
33 19 30 1 #Up
34 25 31 1
35 31 32 2
36 32 33 1
37 33 34 2
38 34 35 1
39 35 36 2
40 31 36 1
41 30 37 1
42 30 38 1
43 30 39 1
44 28 40 1
45 40 41 1
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