KEGG   DRUG: Acalabrutinib maleate hydrate
Entry
D12704                      Drug                                   
Name
Acalabrutinib maleate hydrate (JAN);
Acalabrutinib maleate monohydrate;
Calquence (TN)
Product
CALQUENCE (AstraZeneca Pharmaceuticals LP)
Formula
C26H23N7O2. C4H4O4. H2O
Exact mass
599.2128
Mol weight
599.59
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02022  BTK inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01EL02
Chemical structure group: DG03089
Product (DG03089): D10893<JP/US> D12704<JP/US>
Efficacy
Antineoplastic, Bruton's tyrosine kinase inhibitor
Target
BTK [HSA:695] [KO:K07370]
  Pathway
hsa04611  Platelet activation
hsa04662  B cell receptor signaling pathway
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
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) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     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) <JP/US>
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D12704
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D12704
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
Other DBs
CAS: 2641500-53-8
PubChem: 497621117
LinkDB
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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