| Entry |
|
|---|
| Name |
Siponimod (USAN/INN) |
|---|
| Formula |
C29H35F3N2O3
|
|---|
| Exact mass |
516.2600
|
|---|
| Mol weight |
516.59
|
|---|
| Structure |
|
|---|
| Class |
Metabolizing enzyme substrate
DG01642 CYP2C9 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Product (DG03018): | D11072<JP/US> |
|
|---|
| Efficacy |
Immunomodulator, Sphingosine 1-phosphate receptor agonist |
|---|
| Comment |
Treatment of secondary progressive multiple sclerosis
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
Enzyme: CYP2C9 [HSA: 1559]; CYP3A4 [HSA: 1576]
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L04 IMMUNOSUPPRESSANTS
L04A IMMUNOSUPPRESSANTS
L04AE Sphingosine-1-phosphate (S1P) receptor modulators
L04AE03 Siponimod
D11460 Siponimod (USAN/INN)
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01642 CYP2C9 substrate
DG03018 Siponimod
D11460 Siponimod
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03018 Siponimod
D11460 Siponimod
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Sphingolipid
S1PR1
D11460 Siponimod (USAN/INN)
S1PR5
D11460 Siponimod (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D11460
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01642 CYP2C9 substrate
DG03018 Siponimod
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03018 Siponimod
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 37
1 C8y C 14.6573 -14.4558
2 C8x C 14.6573 -15.8592
3 C8x C 15.8502 -16.5609
4 C8y C 17.1132 -15.8592
5 C8x C 17.1132 -14.4558
6 C8y C 15.8502 -13.7541
7 C1b C 15.8502 -12.3507
8 C1a C 14.6573 -11.6490
9 C1b C 13.4644 -13.7541
10 N1y N 12.2715 -14.4558
11 C1x C 10.9382 -14.1050
12 C1y C 10.5874 -15.4382
13 C1x C 11.9206 -15.7890
14 C6a C 9.3243 -16.1399
15 O6a O 8.1314 -15.4382
16 O6a O 9.3243 -17.5433
17 C2c C 18.3061 -16.5609
18 N2b N 19.4990 -15.8592
19 C1a C 18.3061 -17.9643
20 O2a O 20.6919 -16.5609
21 C1b C 21.8848 -15.8592
22 C8y C 23.0777 -16.5609
23 C8x C 23.0777 -17.9643
24 C8x C 24.3408 -18.6660
25 C8y C 25.5337 -17.9643
26 C8y C 25.5337 -16.5609
27 C8x C 24.3408 -15.8592
28 C1y C 26.7266 -18.6660
29 C1x C 26.7266 -20.0694
30 C1x C 27.9897 -20.7711
31 C1x C 29.1826 -20.0694
32 C1x C 29.1826 -18.6660
33 C1x C 27.9897 -17.9643
34 C1d C 26.7266 -15.8592
35 X F 27.9897 -15.1575
36 X F 26.0249 -14.6663
37 X F 27.4283 -17.0521
BOND 40
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 1
9 1 9 1
10 9 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 10 13 1
15 12 14 1
16 14 15 1
17 14 16 2
18 4 17 1
19 17 18 2
20 17 19 1
21 18 20 1
22 20 21 1
23 21 22 1
24 22 23 2
25 23 24 1
26 24 25 2
27 25 26 1
28 26 27 2
29 22 27 1
30 25 28 1
31 28 29 1
32 29 30 1
33 30 31 1
34 31 32 1
35 32 33 1
36 28 33 1
37 26 34 1
38 34 35 1
39 34 36 1
40 34 37 1
|
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