| Entry |
|
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| Name |
Crelosidenib gentisate (USAN) |
|---|
| Formula |
C28H36N6O3. (C7H6O4)2
|
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| Exact mass |
812.3381
|
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| Mol weight |
812.8641
|
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| Structure |
|
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| Remark |
|
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| Efficacy |
Antineoplastic, Isocitrate dehydrogenase 1 inhibitor |
|---|
| Target |
|
|---|
| Pathway |
| hsa01210 | 2-Oxocarboxylic acid metabolism |
| hsa05230 | Central carbon metabolism in cancer |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases (EC1)
Dehydrogenases
IDH1
D12717 Crelosidenib gentisate (USAN)
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| LinkDB |
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| KCF data |
ATOM 59
1 O7x O 27.6867 -19.4157
2 C7x C 27.6867 -18.0138
3 N1y N 26.4952 -17.3129
4 C8y C 25.2335 -18.0138
5 C8y C 25.2335 -19.4157
6 C1x C 26.4952 -20.1166
7 N5x N 24.0419 -17.3129
8 C8y C 22.8503 -18.0138
9 N5x N 22.8503 -19.4157
10 C8x C 24.0419 -20.1166
11 N1b N 21.6588 -17.3129
12 C1c C 20.4672 -18.0138
13 C8y C 19.2756 -17.3129
14 C8x C 19.2756 -15.9111
15 C8x C 18.0139 -15.2101
16 C8y C 16.8224 -15.9111
17 C8x C 16.8224 -17.3129
18 C8x C 18.0139 -18.0138
19 C1c C 15.5607 -15.2101
20 N1y N 14.3691 -15.9111
21 C1x C 13.1775 -15.2101
22 C1x C 11.9159 -15.9111
23 N1y N 11.9159 -17.3129
24 C1x C 13.1074 -18.0138
25 C1x C 14.3691 -17.3129
26 C5a C 10.7243 -18.0138
27 C2b C 9.5327 -17.3129
28 O5a O 10.7243 -19.4157
29 C2a C 8.3411 -18.0138
30 C1b C 15.5607 -13.8083
31 C1a C 20.4672 -19.4157
32 C1y C 14.3691 -13.1073
33 C1x C 12.9673 -13.1073
34 C1x C 13.6682 -11.9158
35 O6a O 28.8783 -17.3129
36 C1b C 26.4952 -15.9111
37 C1a C 27.7568 -15.2101
38 C8x C 33.3900 -17.6400
39 C8y C 33.3900 -19.0400
40 C8x C 34.6024 -19.7400
41 C8x C 35.8149 -19.0400
42 C8y C 35.8149 -17.6400
43 C8y C 34.6024 -16.9400
44 C6a C 34.6024 -15.5402
45 O6a O 33.3732 -14.8303
46 O6a O 35.7980 -14.8498
47 O1a O 37.0460 -16.9290
48 O1a O 32.1776 -19.7400
49 C8x C 33.3900 -17.6400
50 C8y C 33.3900 -19.0400
51 C8x C 34.6024 -19.7400
52 C8x C 35.8149 -19.0400
53 C8y C 35.8149 -17.6400
54 C8y C 34.6024 -16.9400
55 C6a C 34.6024 -15.5402
56 O6a O 33.3732 -14.8303
57 O6a O 35.7980 -14.8498
58 O1a O 37.0460 -16.9290
59 O1a O 32.1776 -19.7400
BOND 63
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 2
8 7 8 1
9 8 9 2
10 9 10 1
11 5 10 2
12 8 11 1
13 11 12 1
14 12 13 1
15 13 14 2
16 14 15 1
17 15 16 2
18 16 17 1
19 17 18 2
20 13 18 1
21 16 19 1
22 19 20 1
23 20 21 1
24 21 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 20 25 1
29 23 26 1
30 26 27 1
31 26 28 2
32 27 29 2
33 19 30 1 #Up
34 12 31 1 #Up
35 30 32 1
36 32 33 1
37 33 34 1
38 34 32 1
39 2 35 2
40 3 36 1
41 36 37 1
42 38 39 2
43 39 40 1
44 40 41 2
45 41 42 1
46 42 43 2
47 38 43 1
48 43 44 1
49 44 45 2
50 44 46 1
51 42 47 1
52 39 48 1
53 49 50 2
54 50 51 1
55 51 52 2
56 52 53 1
57 53 54 2
58 49 54 1
59 54 55 1
60 55 56 2
61 55 57 1
62 53 58 1
63 50 59 1
BRACKET 1 30.2400 -20.5100 30.2400 -13.7900
1 38.9200 -13.7900 38.9200 -20.5100
1 2
ORIGINAL 1 38 39 40 41 42 43 44 45 46 47 48
REPEAT 1 49 50 51 52 53 54 55 56 57 58 59
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