KEGG   DRUG: Ponatinib hydrochloride
Entry
D09951                      Drug                                   
Name
Ponatinib hydrochloride (JAN/USAN);
Iclusig (TN)
Product
ICLUSIG (Takeda Pharmaceuticals America)
Formula
C29H27F3N6O. HCl
Exact mass
568.1965
Mol weight
569.0204
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03161  BCR-ABL inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01EA05
Chemical structure group: DG00722
Product (DG00722): D09951<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Chronic myeloid leukemia [DS:H00004]
Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
Chronic myeloid leukemia (T315I positive) [DS:H00004]
Acute lymphoblastic leukemia (T315I positive, Philadelphia chromosome positive) [DS:H00001]
Target
BCR-ABL [HSA_VAR:25v1] [HSA:25] [KO:K06619]
  Pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
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
    L01EA BCR-ABL tyrosine kinase inhibitors
     L01EA05 Ponatinib
      D09951  Ponatinib hydrochloride (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Ponatinib
    D09951  Ponatinib hydrochloride (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09951  Ponatinib hydrochloride (JAN/USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00722  Ponatinib
     D09951  Ponatinib hydrochloride
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG00722  Ponatinib
    D09951  Ponatinib hydrochloride
Drug classes [BR:br08332]
 Antineoplastic
  DG03161  BCR-ABL inhibitor
   D09951  Ponatinib hydrochloride
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL [HSA_VAR:25v1]
     D09951  Ponatinib hydrochloride (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09951
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09951
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09951
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09951
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09951
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D09951
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00722  Ponatinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG00722  Ponatinib
Other DBs
CAS: 1114544-31-8
PubChem: 135626677
ChEBI: 191940
LigandBox: D09951
KCF data

ATOM        40
            1   X   Cl   31.8649  -28.2249
            2   N1y N    32.5500  -22.8200
            3   C1x C    32.5500  -24.2200
            4   C1x C    33.7400  -24.9200
            5   N1y N    35.0000  -24.2200
            6   C1x C    35.0000  -22.8200
            7   C1x C    33.7400  -22.1200
            8   C1a C    36.1900  -24.9200
            9   C1b C    31.2900  -22.1200
            10  C8y C    30.1700  -22.8200
            11  C8y C    28.9800  -22.1200
            12  C8x C    27.7200  -22.8200
            13  C8y C    27.7200  -24.2200
            14  C8x C    28.9100  -24.9200
            15  C8x C    30.1700  -24.2200
            16  C1d C    28.9800  -20.7200
            17  X   F    28.9800  -19.3200
            18  X   F    27.5800  -20.7200
            19  X   F    30.3800  -20.7200
            20  N1b N    26.5300  -24.9200
            21  C5a C    25.2700  -24.2200
            22  C8y C    24.0800  -24.9200
            23  O5a O    25.2700  -22.8200
            24  C8x C    22.8900  -24.2900
            25  C8y C    21.7000  -24.9900
            26  C8y C    21.7000  -26.3900
            27  C8x C    22.8900  -27.0200
            28  C8x C    24.0800  -26.3200
            29  C1a C    20.4400  -27.0900
            30  C3b C    20.4400  -24.2900
            31  C3b C    19.2500  -23.5900
            32  C8y C    18.0600  -22.8900
            33  C8x C    18.0600  -21.4900
            34  N5x N    16.6600  -21.0700
            35  C8y C    15.8900  -22.1900
            36  N4y N    16.7300  -23.3100
            37  C8x C    14.4900  -22.4000
            38  C8x C    13.9300  -23.6600
            39  C8x C    14.7700  -24.7800
            40  N5x N    16.1700  -24.6400
BOND        43
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     2   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   11  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 1
            20   13  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24   22  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   22  28 1
            30   26  29 1
            31   25  30 1
            32   30  31 3
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   32  36 1
            39   35  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   36  40 1

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