| Entry |
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| Name |
Itacitinib adipate (JAN/USAN) |
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| Formula |
C26H23F4N9O. C6H10O4
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| Exact mass |
699.2541
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| Mol weight |
699.65
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| Structure |
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| Simcomp |
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| Class |
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
|
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| Remark |
|
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| Efficacy |
Antineoplastic, Janus kinase (JAK) inhibitor |
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| Target |
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| Pathway |
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| Interaction |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L04 IMMUNOSUPPRESSANTS
L04A IMMUNOSUPPRESSANTS
L04AF Janus-associated kinase (JAK) inhibitors
L04AF05 Itacitinib
D10945 Itacitinib adipate (JAN/USAN)
Drug groups [BR:br08330]
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
DG02833 Itacitinib
D10945 Itacitinib adipate
Target-based classification of drugs [BR:br08310]
Protein kinases
Non-receptor tyrosine kinases
JAK family
JAK1
D10945 Itacitinib adipate (JAN/USAN)
Drug groups [BR:br08330]
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
DG02833 Itacitinib
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 50
1 C8y C 24.2566 -18.4674
2 C8y C 24.2566 -19.8714
3 N5x N 23.0633 -20.5733
4 C8x C 21.7997 -19.8714
5 N5x N 21.7997 -18.4674
6 C8y C 23.0633 -17.7655
7 C8x C 25.5903 -18.0462
8 C8x C 26.4327 -19.1693
9 N4x N 25.5903 -20.2925
10 C8y C 23.0633 -16.3616
11 C8x C 21.9401 -15.5191
12 N4y N 22.3613 -14.2556
13 N5x N 23.7653 -14.2556
14 C8x C 24.1864 -15.5191
15 C1z C 21.1680 -13.5537
16 C1b C 22.0805 -12.5007
17 C3b C 23.5547 -12.5007
18 N3a N 24.9586 -12.5007
19 C1x C 19.8157 -13.1914
20 N1y N 19.4534 -14.5437
21 C1x C 20.8057 -14.9060
22 C1y C 18.2391 -15.2446
23 C1x C 17.0571 -14.5621
24 C1x C 15.8445 -15.2620
25 N1y N 15.8444 -16.6621
26 C1x C 17.0265 -17.3447
27 C1x C 18.2390 -16.6447
28 C5a C 14.6148 -17.3722
29 C8y C 13.4091 -16.6761
30 O5a O 14.6150 -18.7604
31 C8y C 13.4087 -15.2608
32 C8y C 12.1960 -14.5611
33 N5x N 10.9838 -15.2614
34 C8x C 10.9841 -16.6767
35 C8x C 12.1967 -17.3764
36 X F 14.6447 -14.5464
37 C1d C 12.1957 -13.1605
38 X F 10.7957 -13.1605
39 X F 13.5958 -13.1605
40 X F 12.1957 -11.7604
41 C1b C 34.0642 -15.8213
42 C1b C 35.2863 -16.5298
43 C1b C 32.8356 -16.5298
44 C6a C 36.5085 -15.8213
45 C1b C 31.6135 -15.8213
46 O6a O 37.7307 -16.5298
47 O6a O 36.5719 -14.5456
48 C6a C 30.3849 -16.5298
49 O6a O 29.1627 -15.8147
50 O6a O 30.3914 -17.9404
BOND 54
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 1 7 1
8 7 8 2
9 8 9 1
10 2 9 1
11 6 10 1
12 10 11 2
13 11 12 1
14 12 13 1
15 13 14 2
16 10 14 1
17 15 12 1
18 15 16 1
19 16 17 1
20 17 18 3
21 15 19 1
22 19 20 1
23 20 21 1
24 15 21 1
25 20 22 1
26 22 23 1
27 23 24 1
28 24 25 1
29 25 26 1
30 26 27 1
31 22 27 1
32 25 28 1
33 28 29 1
34 28 30 2
35 29 31 2
36 31 32 1
37 32 33 2
38 33 34 1
39 34 35 2
40 29 35 1
41 31 36 1
42 32 37 1
43 37 38 1
44 37 39 1
45 37 40 1
46 41 42 1
47 41 43 1
48 42 44 1
49 43 45 1
50 44 46 1
51 44 47 2
52 45 48 1
53 48 49 1
54 48 50 2
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