| Entry |
|
|---|
| Name |
Etrasimod (USAN) |
|---|
| Formula |
C26H26F3NO3
|
|---|
| Exact mass |
457.1865
|
|---|
| Mol weight |
457.4848
|
|---|
| Structure |
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| Class |
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| Remark |
| Product (DG02444): | D10931<US> |
|
|---|
| Efficacy |
Anti-inflammatory disease, Sphingosine-1-phosphate receptor modulator |
|---|
| Comment |
Treatment of autoimmune and inflammatory disease
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
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| Metabolism |
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| Interaction |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L04 IMMUNOSUPPRESSANTS
L04A IMMUNOSUPPRESSANTS
L04AE Sphingosine-1-phosphate (S1P) receptor modulators
L04AE05 Etrasimod
D10930 Etrasimod (USAN)
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG02444 Etrasimod
D10930 Etrasimod
DG01642 CYP2C9 substrate
DG02444 Etrasimod
D10930 Etrasimod
DG01639 CYP2C19 substrate
DG02444 Etrasimod
D10930 Etrasimod
DG02954 CYP2J2 substrate
DG02444 Etrasimod
D10930 Etrasimod
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG02444 Etrasimod
D10930 Etrasimod
DG02924 UGT substrate
DG02444 Etrasimod
D10930 Etrasimod
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Sphingolipid
S1PR1
D10930 Etrasimod (USAN)
S1PR4
D10930 Etrasimod (USAN)
S1PR5
D10930 Etrasimod (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10930
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG02444 Etrasimod
DG01642 CYP2C9 substrate
DG02444 Etrasimod
DG01639 CYP2C19 substrate
DG02444 Etrasimod
DG02954 CYP2J2 substrate
DG02444 Etrasimod
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG02444 Etrasimod
DG02924 UGT substrate
DG02444 Etrasimod
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 33
1 C8y C 14.7000 -16.8700
2 C8y C 14.7000 -18.2700
3 N4x N 16.0315 -18.7026
4 C8y C 16.8544 -17.5700
5 C8y C 16.0315 -16.4374
6 C8x C 13.4876 -16.1700
7 C8y C 12.2751 -16.8700
8 C8x C 12.2751 -18.2700
9 C8x C 13.4876 -18.9700
10 O2a O 11.0440 -16.1590
11 C1b C 9.8388 -16.8547
12 C8y C 8.6565 -16.1719
13 C8x C 8.6566 -14.7702
14 C8x C 7.4442 -14.0701
15 C8y C 6.2317 -14.7700
16 C8y C 6.2316 -16.1717
17 C8x C 7.4440 -16.8718
18 C1y C 5.0181 -14.0691
19 C1x C 4.8722 -12.6801
20 C1x C 3.5061 -12.3895
21 C1x C 2.8076 -13.5990
22 C1x C 3.7420 -14.6371
23 C1d C 5.0186 -16.8718
24 X F 3.8062 -17.5718
25 X F 4.3186 -15.6594
26 X F 5.7186 -18.0843
27 C1y C 18.1859 -17.1374
28 C1x C 18.1859 -15.7374
29 C1x C 16.8544 -15.3047
30 C1b C 19.3338 -17.9713
31 C6a C 20.5943 -17.4102
32 O6a O 21.7267 -18.2331
33 O6a O 20.7384 -16.0390
BOND 37
1 1 2 2
2 2 3 1
3 3 4 1
4 4 5 2
5 1 5 1
6 1 6 1
7 6 7 2
8 7 8 1
9 8 9 2
10 2 9 1
11 7 10 1
12 10 11 1
13 11 12 1
14 12 13 2
15 13 14 1
16 14 15 2
17 15 16 1
18 16 17 2
19 12 17 1
20 15 18 1
21 18 19 1
22 19 20 1
23 20 21 1
24 21 22 1
25 18 22 1
26 16 23 1
27 23 24 1
28 23 25 1
29 23 26 1
30 4 27 1
31 27 28 1
32 28 29 1
33 5 29 1
34 27 30 1 #Down
35 30 31 1
36 31 32 1
37 31 33 2
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