KEGG   DRUG: PonatinibHelp
Entry
D09950                      Drug                                   

Name
Ponatinib (USAN/INN)
Formula
C29H27F3N6O
Exact mass
532.2198
Mol weight
532.5595
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02021  Src inhibitor
 DG02022  Non-receptor tyrosine kinase inhibitor
  DG02021  Src inhibitor
Remark
ATC code: L01XE24
Chemical structure group: DG00722
Product (DG00722): D09951<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Target
BCR-ABL [HSA:25] [KO:K06619]
  Pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE24 Ponatinib
      D09950  Ponatinib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL
     D09950  Ponatinib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 943319-70-8
PubChem: 135626676
ChEBI: 78543
ChEMBL: CHEMBL1171837
PDB-CCD: 0LI[PDBj]
LigandBox: D09950
LinkDB All DBs
KCF data Show

ATOM        39
            1   N1y N    31.5700  -28.2800
            2   C1x C    31.5700  -29.6800
            3   C1x C    32.7600  -30.3800
            4   N1y N    34.0200  -29.6800
            5   C1x C    34.0200  -28.2800
            6   C1x C    32.7600  -27.5800
            7   C1a C    35.2100  -30.3800
            8   C1b C    30.3547  -27.5849
            9   C8y C    29.1663  -28.2777
            10  C8y C    27.9699  -27.5935
            11  C8x C    26.7603  -28.2984
            12  C8y C    26.7660  -29.6984
            13  C8x C    27.9623  -30.3826
            14  C8x C    29.1719  -29.6777
            15  C1d C    28.0339  -26.1805
            16  X   F    28.0339  -24.7805
            17  X   F    26.6339  -26.1805
            18  X   F    29.4339  -26.1805
            19  N1b N    25.5454  -30.4100
            20  C5a C    24.3207  -29.7101
            21  C8y C    23.1022  -30.4211
            22  O5a O    24.3149  -28.2802
            23  C8x C    21.8974  -29.7332
            24  C8y C    20.6884  -30.4390
            25  C8y C    20.6951  -31.8390
            26  C8x C    21.8999  -32.5269
            27  C8x C    23.1090  -31.8211
            28  C1a C    19.5001  -32.5369
            29  C3b C    19.5013  -29.7610
            30  C3b C    18.2888  -29.0610
            31  C8y C    17.0764  -28.3610
            32  C8x C    17.0548  -26.9502
            33  N5x N    15.7070  -26.5340
            34  C8y C    14.8946  -27.6872
            35  N4y N    15.7404  -28.8162
            36  C8x C    13.5046  -27.8539
            37  C8x C    12.9539  -29.1411
            38  C8x C    13.7997  -30.2700
            39  N5x N    15.1897  -30.1033
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   10  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   12  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   21  27 1
            30   25  28 1
            31   24  29 1
            32   29  30 3
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   31  35 1
            39   34  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   35  39 1

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