Entry |
|
Name |
Maralixibat (USAN) |
Formula |
C40H56N3O4S
|
Exact mass |
674.3992
|
Mol weight |
674.9553
|
Structure |
|
Simcomp |
|
Remark |
Product (DG02832): | D10952<US> |
|
Efficacy |
Hepatoprotectants, Sodium-bile acid cotransporter inhibitor |
Comment |
Treatment of cholestatic liver diseases
|
Target |
|
Pathway |
|
Brite |
Target-based classification of drugs [BR:br08310]
Transporters
Solute carrier family
SLC10
SLC10A
D10951 Maralixibat (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 48
1 C8y C 15.9600 -15.1200
2 S2x S 14.8400 -14.2100
3 C1x C 13.5100 -14.5600
4 C1z C 12.8800 -15.8200
5 C8y C 15.9600 -16.5200
6 C1y C 13.5100 -17.0800
7 C1y C 14.8400 -17.3600
8 C8x C 17.1500 -17.2200
9 C8y C 18.4100 -16.5200
10 C8x C 18.4100 -15.1200
11 C8x C 17.1500 -14.4200
12 O3c O 15.8200 -13.1600
13 O3c O 13.8600 -13.1600
14 C1b C 11.8300 -14.7700
15 C1b C 11.8300 -16.8000
16 C1b C 10.5000 -15.1900
17 C1b C 9.5200 -14.2100
18 C1a C 8.1900 -14.5600
19 C1b C 10.5000 -16.4500
20 C1b C 9.5200 -17.4300
21 C1a C 8.1900 -17.0800
22 N1c N 19.6000 -17.2200
23 C1a C 20.7900 -16.5200
24 C1a C 19.6000 -18.6200
25 O1a O 12.6000 -18.2000
26 C8y C 14.8400 -18.7600
27 C8x C 13.6276 -19.4600
28 C8x C 13.6276 -20.8600
29 C8y C 14.8400 -21.5600
30 C8x C 16.0524 -20.8600
31 C8x C 16.0524 -19.4600
32 O2a O 14.8400 -22.9600
33 C1b C 16.0524 -23.6600
34 C8y C 17.2479 -22.9696
35 C8x C 18.4353 -23.6551
36 C8x C 19.6477 -22.9550
37 C8y C 19.6476 -21.5550
38 C8x C 18.4603 -20.8696
39 C8x C 17.2479 -21.5696
40 C1b C 20.8745 -20.8464
41 N2y N 22.0819 -21.5434 #+
42 C1x C 22.0824 -22.9596
43 C1x C 23.2951 -23.6592
44 N1y N 24.5073 -22.9587
45 C1x C 24.5068 -21.5425
46 C1x C 23.2941 -20.8429
47 C1x C 23.4819 -21.5434
48 C1x C 23.1073 -22.9587
BOND 53
1 3 4 1
2 1 5 1
3 4 6 1
4 2 3 1
5 5 7 1
6 1 2 1
7 6 7 1
8 5 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 1 11 2
13 2 12 2
14 2 13 2
15 4 14 1
16 4 15 1
17 14 16 1
18 16 17 1
19 17 18 1
20 15 19 1
21 19 20 1
22 20 21 1
23 9 22 1
24 22 23 1
25 22 24 1
26 6 25 1 #Up
27 7 26 1 #Up
28 26 27 2
29 27 28 1
30 28 29 2
31 29 30 1
32 30 31 2
33 26 31 1
34 29 32 1
35 32 33 1
36 33 34 1
37 34 35 2
38 35 36 1
39 36 37 2
40 37 38 1
41 38 39 2
42 34 39 1
43 37 40 1
44 40 41 1
45 41 42 1
46 42 43 1
47 43 44 1
48 44 45 1
49 45 46 1
50 41 46 1
51 41 47 1
52 44 48 1
53 47 48 1
|