| Entry |
|
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| Name |
Acalabrutinib maleate hydrate (JAN);
Acalabrutinib maleate monohydrate |
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| Formula |
C26H23N7O2. C4H4O4. H2O
|
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| Exact mass |
599.2128
|
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| Mol weight |
599.594
|
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| Structure |
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| Class |
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG02022 BTK inhibitor
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
|
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| Remark |
| Product (DG03089): | D10893<JP/US> |
|
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| Efficacy |
Antineoplastic, Bruton's tyrosine kinase inhibitor |
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| Target |
|
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| Pathway |
| hsa04662 | B cell receptor signaling pathway |
|
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| Metabolism |
|
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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
L01EL Bruton's tyrosine kinase (BTK) inhibitors
L01EL02 Acalabrutinib
D12704 Acalabrutinib maleate hydrate (JAN)
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG02022 BTK inhibitor
DG03089 Acalabrutinib
D12704 Acalabrutinib maleate hydrate
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG03089 Acalabrutinib
D12704 Acalabrutinib maleate hydrate
Target-based classification of drugs [BR:br08310]
Protein kinases
Non-receptor tyrosine kinases
TEC family
BTK
D12704 Acalabrutinib maleate hydrate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D12704
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG02022 BTK inhibitor
DG03089 Acalabrutinib
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG03089 Acalabrutinib
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 44
1 C8x C 8.1580 -14.6272
2 N5x N 8.1580 -16.0337
3 C8y C 9.3534 -16.7369
4 C8y C 10.6192 -16.0337
5 N4y N 10.6192 -14.6272
6 C8x C 9.3534 -13.9943
7 N1a N 9.3534 -18.1433
8 C8y C 11.8850 -16.4556
9 N5x N 12.6585 -15.3304
10 C8y C 11.8850 -14.2756
11 C8y C 13.0805 -17.1588
12 C8x C 13.0805 -18.5652
13 C8x C 14.3463 -19.2685
14 C8y C 15.5417 -18.5652
15 C8x C 15.5417 -17.1588
16 C8x C 14.3463 -16.4556
17 C1y C 12.3773 -12.9395
18 N1y N 13.7837 -12.5176
19 C1x C 13.7837 -11.1111
20 C1x C 12.4476 -10.6189
21 C1x C 11.6037 -11.7440
22 C5a C 14.9792 -13.2208
23 C3b C 16.1746 -12.5176
24 O5a O 14.9792 -14.5569
25 C3b C 17.4404 -11.8144
26 C1a C 18.6359 -11.1111
27 C5a C 16.7372 -19.2685
28 N1b N 17.9327 -18.5652
29 O5a O 16.7372 -20.6749
30 C8y C 19.1281 -19.1981
31 C8x C 19.1281 -20.6749
32 C8x C 20.3236 -21.3781
33 C8x C 21.5894 -20.6046
34 C8x C 21.5894 -19.1981
35 N5x N 20.3236 -18.4949
36 O6a O 23.4178 -15.0492
37 C6a C 24.8242 -15.0492
38 O6a O 25.5274 -16.2446
39 C2b C 25.5274 -13.8537
40 C2b C 26.9338 -13.8537
41 C6a C 27.6371 -15.0492
42 O6a O 29.0435 -15.0492
43 O6a O 26.9338 -16.2446
44 O0 O 26.7400 -20.5100
BOND 46
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 3 7 1
8 4 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 8 11 1
13 11 12 2
14 12 13 1
15 13 14 2
16 14 15 1
17 15 16 2
18 11 16 1
19 17 10 1 #Down
20 17 18 1
21 18 19 1
22 19 20 1
23 20 21 1
24 17 21 1
25 18 22 1
26 22 23 1
27 22 24 2
28 23 25 3
29 25 26 1
30 14 27 1
31 27 28 1
32 27 29 2
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 36 37 1
41 37 38 2
42 37 39 1
43 39 40 2
44 40 41 1
45 41 42 2
46 41 43 1
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