| Entry |
|
|---|
| Name |
Encequidar mesylate (USAN);
Encequidar mesylate monohydrate |
|---|
| Formula |
C38H36N6O7. CH4SO3. H2O
|
|---|
| Exact mass |
802.2632
|
|---|
| Mol weight |
802.85
|
|---|
| Structure |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, P-Glycoprotein inhibitor |
|---|
| Comment |
Cancer multidrug resistance modulator that facilitates oral absorption of chemotherapies
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Transporters
ABC transporters
ABCB (MDR/TAP) subfamily
ABCB1 (CD243)
D11783 Encequidar mesylate (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 57
1 C8y C 8.6278 -11.2849
2 C8y C 8.6278 -12.6864
3 C8x C 9.8891 -13.3871
4 C8y C 11.0804 -12.6864
5 C8y C 11.0804 -11.2849
6 C8x C 9.8891 -10.5842
7 C1x C 12.2716 -13.3871
8 N1y N 13.5329 -12.6864
9 C1x C 13.5329 -11.2849
10 C1x C 12.2716 -10.5842
11 O2a O 7.4366 -10.5842
12 C1a C 6.2454 -11.2849
13 O2a O 7.4366 -13.3871
14 C1a C 6.2454 -12.6864
15 C1b C 14.7242 -13.3871
16 C1b C 15.9154 -12.6864
17 C8y C 17.1066 -13.3871
18 C8x C 17.1066 -14.7886
19 C8x C 18.2979 -15.4893
20 C8y C 19.4891 -14.7886
21 C8x C 19.4891 -13.3871
22 C8x C 18.2979 -12.6864
23 N4y N 20.7504 -15.4893
24 N5x N 21.1709 -16.8207
25 C8y C 22.5723 -16.8207
26 N5x N 22.9928 -15.4893
27 N5x N 21.8716 -14.6484
28 C8y C 23.7636 -17.5214
29 C8x C 23.7636 -18.9229
30 C8y C 24.9548 -19.6236
31 C8y C 26.2161 -18.9229
32 C8x C 26.2161 -17.5214
33 C8y C 24.9548 -16.8207
34 O2a O 27.3373 -19.6236
35 N1b N 24.9548 -15.4192
36 C5a C 26.2161 -14.7185
37 C8y C 27.3373 -15.4192
38 O5a O 26.2161 -13.3170
39 O2x O 27.3373 -16.8207
40 C8y C 28.5285 -17.5214
41 C8y C 29.7898 -16.8207
42 C8y C 29.7898 -15.4192
43 C8x C 28.5285 -14.7185
44 O2a O 24.9548 -21.0250
45 C1a C 26.2161 -21.7958
46 C1a C 27.3373 -21.0250
47 C8x C 28.5285 -18.9229
48 C8x C 29.7198 -19.6236
49 C8x C 30.9811 -18.9229
50 C8x C 30.9811 -17.5214
51 O5x O 30.9811 -14.7185
52 S4a S 34.9300 -16.6600
53 O1d O 34.9300 -15.2600
54 O1d O 34.9300 -18.0600
55 C1a C 33.5300 -16.6600
56 O1d O 36.3300 -16.6600
57 O0 O 35.4200 -20.5100
BOND 61
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 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 1 11 1
13 11 12 1
14 2 13 1
15 13 14 1
16 8 15 1
17 15 16 1
18 16 17 1
19 17 18 2
20 18 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 17 22 1
25 20 23 1
26 23 24 1
27 24 25 2
28 25 26 1
29 26 27 2
30 23 27 1
31 25 28 1
32 28 29 2
33 29 30 1
34 30 31 2
35 31 32 1
36 32 33 2
37 28 33 1
38 31 34 1
39 33 35 1
40 35 36 1
41 36 37 1
42 36 38 2
43 37 39 1
44 39 40 1
45 40 41 2
46 42 43 1
47 37 43 2
48 30 44 1
49 44 45 1
50 42 41 1
51 34 46 1
52 40 47 1
53 47 48 2
54 48 49 1
55 49 50 2
56 41 50 1
57 42 51 2
58 52 53 2
59 52 54 2
60 52 55 1
61 52 56 1
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|---|
