| Entry |
|
|---|
| Name |
Naloxegol (USAN/INN) |
|---|
| Formula |
C34H53NO11
|
|---|
| Exact mass |
651.3619
|
|---|
| Mol weight |
651.7847
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Analgesic
DG01586 Opioid receptor antagonist
Gastrointestinal agent
DG01770 Laxative
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
|
|---|
| Remark |
| Product (DG00078): | D10375<US> |
|
|---|
| Efficacy |
Laxative, Opioid receptor antagonist |
|---|
| Comment |
Treatment of opioid-induced constipation
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
|
|---|
| Interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A06 DRUGS FOR CONSTIPATION
A06A DRUGS FOR CONSTIPATION
A06AH Peripheral opioid receptor antagonists
A06AH03 Naloxegol
D10479 Naloxegol (USAN/INN)
Drug groups [BR:br08330]
Analgesic
DG01586 Opioid receptor antagonist
DG00078 Naloxegol
D10479 Naloxegol
Gastrointestinal agent
DG01770 Laxative
DG00078 Naloxegol
D10479 Naloxegol
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG00078 Naloxegol
D10479 Naloxegol
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Opioid
OPRM1
D10479 Naloxegol (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10479
Drug groups [BR:br08330]
Analgesic
DG01586 Opioid receptor antagonist
DG00078 Naloxegol
Gastrointestinal agent
DG01770 Laxative
DG00078 Naloxegol
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG00078 Naloxegol
|
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| Other DBs |
|
|---|
| KCF data |
ATOM 46
1 C8y C 12.8100 -12.9500
2 C8y C 12.8100 -14.3500
3 C8y C 14.0000 -15.0500
4 C8y C 15.1900 -14.3500
5 C8x C 15.1900 -12.9500
6 C8x C 14.0000 -12.2500
7 C1z C 14.0000 -16.3800
8 C1z C 15.1900 -17.0800
9 C1y C 16.3800 -16.3800
10 C1x C 16.3800 -15.0500
11 C1y C 12.8100 -17.0800
12 C1y C 12.8100 -18.4800
13 C1x C 14.0000 -19.1800
14 C1x C 15.1900 -18.4800
15 O2x O 11.8300 -15.6800
16 O1a O 11.6200 -12.2500
17 O1a O 16.3800 -17.7800
18 C1x C 15.1900 -15.6800
19 N1y N 17.5700 -17.0800
20 C1x C 17.5700 -15.6800
21 C1b C 18.9700 -17.0800
22 C2b C 19.6700 -18.2700
23 C2a C 21.0000 -18.2700
24 O2a O 11.6200 -19.1800
25 C1b C 11.6200 -20.5100
26 C1b C 12.8100 -21.2100
27 O2a O 14.0000 -20.5800
28 C1b C 15.1900 -21.2100
29 C1b C 16.3800 -20.5100
30 O2a O 17.5000 -21.2100
31 C1b C 18.6900 -20.5100
32 C1b C 19.8800 -21.2100
33 O2a O 21.0700 -20.5100
34 C1b C 22.1900 -21.2100
35 C1b C 23.3800 -20.5100
36 O2a O 24.5700 -21.2100
37 C1b C 25.7600 -20.5100
38 C1b C 26.8800 -21.2100
39 O2a O 28.0700 -20.5100
40 C1b C 29.2600 -21.2100
41 C1b C 30.4500 -20.5100
42 O2a O 30.4500 -19.1800
43 C1b C 29.1900 -18.4800
44 C1b C 28.0000 -19.1100
45 O2a O 26.8800 -18.4800
46 C1a C 25.6900 -19.1800
BOND 50
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 7 8 1
9 8 9 1
10 9 10 1
11 4 10 1
12 7 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 8 14 1
17 2 15 1
18 11 15 1 #Down
19 1 16 1
20 8 17 1 #Up
21 7 18 1 #Up
22 9 19 1 #Up
23 19 20 1
24 18 20 1
25 19 21 1
26 21 22 1
27 22 23 2
28 12 24 1 #Down
29 24 25 1
30 25 26 1
31 26 27 1
32 27 28 1
33 28 29 1
34 29 30 1
35 30 31 1
36 31 32 1
37 32 33 1
38 33 34 1
39 34 35 1
40 35 36 1
41 36 37 1
42 37 38 1
43 38 39 1
44 39 40 1
45 40 41 1
46 41 42 1
47 42 43 1
48 43 44 1
49 44 45 1
50 45 46 1
|
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