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
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02924  UGT substrate
  DG03190  UGT2B7 substrate
  DG03181  UGT2B17 substrate
Remark
Chemical structure group: DG03004
Product (DG03004): D11404<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
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) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  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
Other DBs
CAS: 2119669-71-3
PubChem: 384585382
ChEMBL: CHEMBL4297220
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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