| Entry |
|
|---|
| Name |
Fosaprepitant (INN) |
|---|
| Formula |
C23H22F7N4O6P
|
|---|
| Exact mass |
614.1165
|
|---|
| Mol weight |
614.41
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Gastrointestinal agent
DG01762 Antiemetic
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01522 CYP3A4 inhibitor
Metabolizing enzyme inducer
DG02886 CYP2C9 inducer
DG02853 CYP3A/CYP3A4 inducer
DG01635 CYP3A4 inducer
|
|---|
| Remark |
| Product (DG00066): | D02968<JP/US> D06597<JP/US> |
|
|---|
| Efficacy |
Anti-emetic, Neurokinin NK1 antagonist |
|---|
| Comment |
Active form of prodrug: Aprepitant [DR: D02968]
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
|---|
| Interaction |
CYP inhibition: CYP3A4 [HSA: 1576]
CYP induction: CYP3A4 [HSA: 1576], CYP2C9 [HSA: 1559]
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A04 ANTIEMETICS AND ANTINAUSEANTS
A04A ANTIEMETICS AND ANTINAUSEANTS
A04AD Other antiemetics
A04AD12 Aprepitant
D10895 Fosaprepitant (INN)
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG00066 Aprepitant
D10895 Fosaprepitant
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00066 Aprepitant
D10895 Fosaprepitant
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01522 CYP3A4 inhibitor
DG00066 Aprepitant
D10895 Fosaprepitant
Metabolizing enzyme inducer
DG02886 CYP2C9 inducer
DG00066 Aprepitant
D10895 Fosaprepitant
DG02853 CYP3A/CYP3A4 inducer
DG01635 CYP3A4 inducer
DG00066 Aprepitant
D10895 Fosaprepitant
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D10895 Fosaprepitant (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10895
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG00066 Aprepitant
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00066 Aprepitant
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01522 CYP3A4 inhibitor
DG00066 Aprepitant
Metabolizing enzyme inducer
DG02886 CYP2C9 inducer
DG00066 Aprepitant
DG02853 CYP3A/CYP3A4 inducer
DG01635 CYP3A4 inducer
DG00066 Aprepitant
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 41
1 C1y C 22.7127 -14.5589
2 C1y C 21.5220 -15.2466
3 C8y C 26.3067 -15.2537
4 C8x C 26.3067 -16.6531
5 C8y C 27.5186 -17.3529
6 C8x C 28.7307 -16.6531
7 C8y C 28.7307 -15.2537
8 C8x C 27.5186 -14.5539
9 C1d C 29.9613 -14.5429
10 C1d C 27.5186 -18.7521
11 X F 27.5186 -20.1516
12 X F 26.0968 -18.7521
13 X F 28.8957 -18.7521
14 X F 31.1732 -13.8432
15 X F 29.2623 -13.3325
16 X F 30.6618 -15.7561
17 C1c C 25.0948 -14.5539
18 O2a O 23.8997 -15.2441
19 C1a C 25.0947 -13.1546
20 O2x O 22.7125 -13.1593
21 C1x C 21.5005 -12.4599
22 C1x C 20.3098 -13.1476
23 N1y N 20.3100 -14.5470
24 C8y C 21.5220 -16.6529
25 C8x C 20.3300 -17.3415
26 C8x C 20.3303 -18.7409
27 C8y C 21.5424 -19.4404
28 C8x C 22.7345 -18.7518
29 C8x C 22.7342 -17.3524
30 X F 21.5426 -20.8515
31 C1b C 19.0770 -15.2537
32 C8y C 17.8650 -14.5539
33 N4x N 17.8648 -13.1314
34 C8y C 16.5118 -12.6919
35 N4y N 15.6758 -13.8428
36 N5x N 16.5120 -14.9936
37 O5x O 16.0827 -11.3727
38 P1b P 14.2801 -13.8430
39 O1c O 12.8801 -13.8430
40 O1c O 14.2802 -15.2600
41 O1c O 14.2800 -12.4600
BOND 44
1 1 2 1
2 3 4 2
3 4 5 1
4 5 6 2
5 6 7 1
6 7 8 2
7 3 8 1
8 7 9 1
9 5 10 1
10 10 11 1
11 10 12 1
12 10 13 1
13 9 14 1
14 9 15 1
15 9 16 1
16 3 17 1
17 17 18 1
18 17 19 1 #Down
19 1 18 1 #Down
20 1 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 2 23 1
25 2 24 1 #Down
26 24 25 2
27 25 26 1
28 26 27 2
29 27 28 1
30 28 29 2
31 24 29 1
32 27 30 1
33 23 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 35 36 1
39 32 36 2
40 34 37 2
41 35 38 1
42 38 39 2
43 38 40 1
44 38 41 1
|
|---|