| Entry |
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| Name |
Umbralisib (USAN/INN) |
|---|
| Formula |
C31H24F3N5O3
|
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| Exact mass |
571.1831
|
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| Mol weight |
571.5492
|
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| Structure |
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| Simcomp |
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| Remark |
|
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| Efficacy |
Antineoplastic |
|---|
| Comment |
Treatment of cancer and B-cell related disorders
|
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| Target |
|
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| Pathway |
| hsa04070 | Phosphatidylinositol signaling system |
| hsa04662 | B cell receptor signaling pathway |
|
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| Interaction |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 ANTINEOPLASTIC AGENTS
L01E PROTEIN KINASE INHIBITORS
L01EX Other protein kinase inhibitors
L01EX25 Umbralisib
D11322 Umbralisib (USAN/INN)
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
CK1 group
CSNK1E
D11322 Umbralisib (USAN/INN)
Enzymes
Transferases (EC2)
Phosphotransferase
PIK3CD
D11322 Umbralisib (USAN/INN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 42
1 C8x C 19.0400 -25.6900
2 N5x N 19.0400 -27.0900
3 C8y C 20.2524 -27.7900
4 C8y C 21.4649 -27.0900
5 C8y C 21.4649 -25.6900
6 N5x N 20.2524 -24.9900
7 C8y C 22.7964 -27.5226
8 N5x N 23.6193 -26.3900
9 N4y N 22.7964 -25.2574
10 C8y C 23.2275 -28.8494
11 C8x C 22.3011 -29.8785
12 C8x C 22.7338 -31.2099
13 C8y C 24.1033 -31.5009
14 C8y C 25.0297 -30.4718
15 C8x C 24.5970 -29.1403
16 O2a O 24.5334 -32.8246
17 C1c C 25.8718 -33.1093
18 C1a C 26.8208 -32.0554
19 C1a C 26.3070 -34.4495
20 X F 26.4233 -30.7684
21 C1c C 23.2275 -23.9306
22 C8y C 24.6069 -23.6374
23 C1a C 22.3011 -22.9015
24 O2x O 25.5695 -24.7069
25 C8y C 26.9390 -24.4161
26 C8y C 27.3718 -23.0847
27 C8y C 26.4093 -22.0152
28 C8y C 25.0398 -22.3060
29 N1a N 20.2524 -29.1898
30 C8y C 24.1242 -21.2888
31 C8x C 24.5618 -19.9419
32 C8x C 23.6250 -18.9015
33 C8x C 22.2556 -19.1926
34 C8y C 21.8180 -20.5394
35 C8x C 22.7547 -21.5798
36 X F 20.4757 -20.8243
37 O5x O 26.8299 -20.7209
38 C8x C 27.8755 -25.4567
39 C8x C 29.2450 -25.1659
40 C8y C 29.6779 -23.8345
41 C8x C 28.7413 -22.7939
42 X F 31.0560 -23.5420
BOND 47
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 2
9 8 9 1
10 5 9 1
11 7 10 1
12 10 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 14 15 2
17 10 15 1
18 13 16 1
19 16 17 1
20 17 18 1
21 17 19 1
22 14 20 1
23 21 9 1 #Up
24 21 22 1
25 21 23 1
26 22 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 22 28 2
32 3 29 1
33 28 30 1
34 30 31 2
35 31 32 1
36 32 33 2
37 33 34 1
38 34 35 2
39 30 35 1
40 34 36 1
41 27 37 2
42 25 38 2
43 38 39 1
44 39 40 2
45 40 41 1
46 26 41 2
47 40 42 1
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