| Entry |
|
|---|
| Name |
Naldemedine (USAN/INN) |
|---|
| Formula |
C32H34N4O6
|
|---|
| Exact mass |
570.2478
|
|---|
| Mol weight |
570.63
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Analgesic
DG01586 Opioid receptor antagonist
Gastrointestinal agent
DG01770 Laxative
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Product (DG01342): | D10478<JP/US> |
|
|---|
| Efficacy |
Anti-emetic, Laxative, Opioid receptor antagonist |
|---|
| Comment |
Treatment of opioid-induced gastrointestinal symptoms
|
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| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
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| 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
A06AH05 Naldemedine
D10188 Naldemedine (USAN/INN)
Drug groups [BR:br08330]
Analgesic
DG01586 Opioid receptor antagonist
DG01342 Naldemedine
D10188 Naldemedine
Gastrointestinal agent
DG01770 Laxative
DG01342 Naldemedine
D10188 Naldemedine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01342 Naldemedine
D10188 Naldemedine
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Opioid
OPRM1
D10188 Naldemedine (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10188
Drug groups [BR:br08330]
Analgesic
DG01586 Opioid receptor antagonist
DG01342 Naldemedine
Gastrointestinal agent
DG01770 Laxative
DG01342 Naldemedine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01342 Naldemedine
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 42
1 C8y C 18.2376 -18.1136
2 C8y C 18.2376 -19.4790
3 C8y C 19.3981 -20.1617
4 C8y C 20.6270 -19.4790
5 C8x C 20.6270 -18.1136
6 C8x C 19.3981 -17.4309
7 C1z C 19.3981 -21.5271
8 C1z C 20.6270 -22.2097
9 C1y C 21.7875 -21.5271
10 C1x C 21.7875 -20.1617
11 C1y C 18.2376 -22.2097
12 C2y C 18.2376 -23.5751
13 C2y C 19.3981 -24.2578
14 C1x C 20.6270 -23.5751
15 O2x O 17.1453 -20.8444
16 O1a O 17.0770 -17.4309
17 O1a O 17.0770 -24.2578
18 C5a C 19.3981 -25.6232
19 N1b N 20.5587 -26.3058
20 O5a O 18.2376 -26.3058
21 C1d C 21.7193 -25.6232
22 C1x C 20.6270 -20.8444
23 N1y N 22.9481 -22.2097
24 C1x C 22.9481 -20.8444
25 O1a O 21.7875 -23.0972
26 C1b C 24.3135 -22.2097
27 C1y C 24.9961 -23.3703
28 C1x C 24.9771 -24.7166
29 C1x C 26.1636 -24.0411
30 C8y C 22.9072 -26.2962
31 O2x O 22.8937 -27.6711
32 N5x N 24.1936 -28.1087
33 C8y C 25.0115 -27.0077
34 N5x N 24.2170 -25.8896
35 C8y C 26.3611 -27.0218
36 C8x C 27.0176 -28.1859
37 C8x C 28.3828 -28.1998
38 C8x C 29.0775 -27.0243
39 C8x C 28.4211 -25.8601
40 C8x C 27.0558 -25.8463
41 C1a C 21.7081 -24.2578
42 C1a C 22.8961 -24.9309
BOND 49
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 2
15 13 14 1
16 8 14 1
17 2 15 1
18 11 15 1 #Down
19 1 16 1
20 12 17 1
21 13 18 1
22 18 19 1
23 18 20 2
24 19 21 1
25 7 22 1 #Up
26 9 23 1 #Up
27 23 24 1
28 22 24 1
29 8 25 1 #Up
30 23 26 1
31 26 27 1
32 28 29 1
33 29 27 1
34 27 28 1
35 21 30 1
36 30 31 1
37 31 32 1
38 32 33 2
39 33 34 1
40 30 34 2
41 33 35 1
42 35 36 2
43 36 37 1
44 37 38 2
45 38 39 1
46 39 40 2
47 35 40 1
48 21 41 1
49 21 42 1
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