KEGG   DRUG: Asciminib hydrochloride
Entry
D11404                      Drug                                   
Name
Asciminib hydrochloride (JAN/USAN);
Scemblix (TN)
Product
Formula
C20H18ClF2N5O3. HCl
Exact mass
485.0833
Mol weight
486.2994
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03161  BCR-ABL inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02924  UGT substrate
  DG03190  UGT2B7 substrate
  DG03181  UGT2B17 substrate
Remark
Therapeutic category: 4291
ATC code: L01EA06
Chemical structure group: DG03004
Product (DG03004): D11404<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
Chronic myeloid leukemia (mutation positive) [DS:H00004]
Target
BCR-ABL [HSA_VAR:25v1 25v2] [HSA:25] [KO:K06619]
  Network
N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
  Pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A4 [HSA:1576], UGT2B7 [HSA:7364], UGT2B17 [HSA:7367]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EA BCR-ABL tyrosine kinase inhibitors
     L01EA06 Asciminib
      D11404  Asciminib hydrochloride (JAN/USAN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D11404  Asciminib hydrochloride (JAN/USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG03004  Asciminib
     D11404  Asciminib hydrochloride
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG03004  Asciminib
     D11404  Asciminib hydrochloride
  DG02924  UGT substrate
   DG03190  UGT2B7 substrate
    DG03004  Asciminib
     D11404  Asciminib hydrochloride
   DG03181  UGT2B17 substrate
    DG03004  Asciminib
     D11404  Asciminib hydrochloride
Drug classes [BR:br08332]
 Antineoplastic
  DG03161  BCR-ABL inhibitor
   D11404  Asciminib hydrochloride
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL [HSA_VAR:25v1 25v2]
     D11404  Asciminib hydrochloride (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11404
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D11404
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D11404
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11404
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11404
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D11404
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG03004  Asciminib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG03004  Asciminib
  DG02924  UGT substrate
   DG03190  UGT2B7 substrate
    DG03004  Asciminib
   DG03181  UGT2B17 substrate
    DG03004  Asciminib
Other DBs
CAS: 2119669-71-3
PubChem: 384585382
LinkDB
KCF data

ATOM        32
            1   C8y C    14.9339  -15.4245
            2   C8y C    14.9339  -16.8268
            3   C8x C    16.1257  -17.5279
            4   C8y C    17.3176  -16.8268
            5   C8x C    17.3176  -15.4245
            6   N5x N    16.1257  -14.7234
            7   N1y N    13.6718  -14.7234
            8   C1x C    13.7420  -13.3212
            9   C1x C    12.4098  -12.8304
            10  C1y C    11.5685  -13.9522
            11  C1x C    12.3397  -15.0740
            12  C8y C    13.6718  -17.5279
            13  N5x N    12.3397  -17.1072
            14  N4x N    11.5685  -18.2991
            15  C8x C    12.4098  -19.3508
            16  C8x C    13.7420  -18.9301
            17  O1a O    10.1663  -13.8821
            18  C5a C    18.5797  -17.5279
            19  N1b N    19.7715  -16.8268
            20  O5a O    18.5797  -18.9301
            21  C8y C    20.9634  -17.5279
            22  C8x C    20.9634  -18.9301
            23  C8x C    22.2254  -19.6312
            24  C8y C    23.4173  -18.9301
            25  C8x C    23.4173  -17.5279
            26  C8x C    22.2254  -16.8268
            27  O2a O    24.6793  -19.6312
            28  C1d C    25.8712  -18.9301
            29  X   Cl   27.0631  -19.6312
            30  X   F    26.5724  -17.7382
            31  X   F    25.1701  -17.7382
            32  X   Cl   26.0400  -13.5100
BOND        34
            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 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19   10  17 1 #Down
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1

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