| Entry |
|
|---|
| Name |
Batefenterol (USAN) |
|---|
| Formula |
C40H42ClN5O7
|
|---|
| Exact mass |
739.2773
|
|---|
| Mol weight |
740.2438
|
|---|
| Structure |
|
|---|
| Simcomp |
|
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| Remark |
|
|---|
| Efficacy |
Bronchodilator, beta2-Adrenergic receptor agonist, Muscarinic acetylcholine receptor antagonist |
|---|
| Comment |
Treatment of chronic obstructive pulmonary disease (COPD)
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Acetylcholine (muscarinic)
CHRM
D10545 Batefenterol (USAN)
Adrenaline
ADRB2
D10545 Batefenterol (USAN)
|
|---|
| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 53
1 C8x C 33.1036 -15.4625
2 C8x C 33.1036 -16.8653
3 C8x C 31.9113 -17.5667
4 C8x C 30.6488 -16.8653
5 C8y C 30.6488 -15.4625
6 C8y C 31.9113 -14.7611
7 C8y C 31.9113 -13.3584
8 C8x C 30.7189 -12.6570
9 C8x C 30.7189 -11.2542
10 C8x C 31.9113 -10.5528
11 C8x C 33.1036 -11.2542
12 C8x C 33.1036 -12.6570
13 N1b N 29.4564 -14.7611
14 C7a C 28.2640 -15.4625
15 O7a O 27.0717 -14.7611
16 O6a O 28.2640 -16.8653
17 C1y C 25.8793 -15.4625
18 C1x C 25.8793 -16.8653
19 C1x C 24.6168 -17.5667
20 N1y N 23.4245 -16.8653
21 C1x C 23.4245 -15.4625
22 C1x C 24.6168 -14.7611
23 C1b C 22.2321 -17.5667
24 C1b C 21.0397 -16.8653
25 C5a C 19.8474 -17.5667
26 N1b N 18.6550 -16.8653
27 C8y C 17.4627 -17.5667
28 O5a O 19.8474 -18.9695
29 C8y C 17.4627 -18.9695
30 C8x C 16.2002 -19.6709
31 C8y C 15.0078 -18.9695
32 C8y C 15.0078 -17.5667
33 C8x C 16.2002 -16.8653
34 X Cl 18.6550 -19.6709
35 O2a O 13.8154 -16.8653
36 C1a C 12.6231 -17.5667
37 C1b C 13.8154 -19.6709
38 N1b N 12.6231 -18.9695
39 C1b C 11.4307 -19.6709
40 C1c C 10.2383 -18.9695
41 C8y C 9.0460 -19.6709
42 O1a O 10.2383 -17.5667
43 C8x C 9.0460 -21.0736
44 C8x C 7.7835 -21.7750
45 C8y C 6.5911 -21.0736
46 C8y C 6.5911 -19.6007
47 C8y C 7.8536 -18.9695
48 O1a O 5.3286 -21.7049
49 N4x N 5.3988 -18.8292
50 C8y C 5.3988 -17.4264
51 C8x C 6.6613 -16.7952
52 C8x C 7.8536 -17.5667
53 O5x O 4.2064 -16.7250
BOND 58
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 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 7 12 1
14 5 13 1
15 13 14 1
16 14 15 1
17 14 16 2
18 15 17 1
19 17 18 1
20 18 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 17 22 1
25 20 23 1
26 23 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 25 28 2
31 27 29 2
32 29 30 1
33 30 31 2
34 31 32 1
35 32 33 2
36 27 33 1
37 29 34 1
38 32 35 1
39 35 36 1
40 31 37 1
41 37 38 1
42 38 39 1
43 39 40 1
44 40 41 1
45 40 42 1 #Up
46 41 43 2
47 43 44 1
48 44 45 2
49 45 46 1
50 46 47 2
51 41 47 1
52 45 48 1
53 46 49 1
54 49 50 1
55 50 51 1
56 51 52 2
57 47 52 1
58 50 53 2
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