KEGG   DRUG: Dasatinib
Entry
D06414                      Drug                                   
Name
Dasatinib (USAN);
Dasatinib hydrate (JAN);
Sprycel (TN)
Product
SPRYCEL (E.R. Squibb & Sons)
Formula
C22H26ClN7O2S. H2O
Exact mass
505.1663
Mol weight
506.0208
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03161  BCR-ABL inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02950  FMO3 substrate
 DG02924  UGT substrate
Remark
Therapeutic category: 4291
ATC code: L01EA02
Chemical structure group: DG00714
Product (DG00714): D03658<JP> D06414<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
Acute lymphoblastic leukemia (Philadelphia chromosome positive) [DS:H00001]
Target
BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
KIT (CD117) [HSA:3815] [KO:K05091]
SRC [HSA:6714] [KO:K05704]
LCK [HSA:3932] [KO:K05856]
YES1 [HSA:7525] [KO:K05705]
FYN [HSA:2534] [KO:K05703]
EPHA2 [HSA:1969] [KO:K05103]
PDGFRB [HSA:5159] [KO:K05089]
  Network
N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa04370  VEGF signaling pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A4 [HSA:1576], FMO3 [HSA:2328], UGT [KO:K00699]
Interaction
Structure map
map07045  Antineoplastics - protein kinase inhibitors
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
     L01EA02 Dasatinib
      D06414  Dasatinib (USAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Dasatinib
    D06414  Dasatinib (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06414  Dasatinib (USAN); Dasatinib hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00714  Dasatinib
     D06414  Dasatinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00714  Dasatinib
     D06414  Dasatinib
  DG02950  FMO3 substrate
   DG00714  Dasatinib
    D06414  Dasatinib
  DG02924  UGT substrate
   DG00714  Dasatinib
    D06414  Dasatinib
Drug classes [BR:br08332]
 Antineoplastic
  DG03161  BCR-ABL inhibitor
   D06414  Dasatinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   PDGFR family
    PDGFRB
     D06414  Dasatinib (USAN) <JP/US>
    KIT (CD117)
     D06414  Dasatinib (USAN) <JP/US>
   EPH family
    EPHA2
     D06414  Dasatinib (USAN) <JP/US>
  Non-receptor tyrosine kinases
   SRC family
    SRC
     D06414  Dasatinib (USAN) <JP/US>
    FYN
     D06414  Dasatinib (USAN) <JP/US>
    LCK
     D06414  Dasatinib (USAN) <JP/US>
    YES1
     D06414  Dasatinib (USAN) <JP/US>
   ABL family
    BCR-ABL [HSA_VAR:25v2]
     D06414  Dasatinib (USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06414
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06414
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06414
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06414
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06414
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D06414
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00714  Dasatinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00714  Dasatinib
  DG02950  FMO3 substrate
   DG00714  Dasatinib
  DG02924  UGT substrate
   DG00714  Dasatinib
Other DBs
CAS: 863127-77-9
PubChem: 47208070
ChEBI: 70839
LigandBox: D06414
LinkDB
KCF data

ATOM        34
            1   C8y C    13.3022   -5.7416
            2   N5x N    13.3022   -7.1418
            3   C8y C    14.5147   -7.8419
            4   N5x N    15.7274   -7.1418
            5   C8y C    15.7274   -5.7416
            6   C8x C    14.5147   -5.0414
            7   N1b N    12.0896   -5.0414
            8   C8y C    10.8769   -5.7441
            9   S2x S     9.7404   -4.9261
            10  C8y C     8.6113   -5.7541
            11  C8x C     9.0499   -7.0839
            12  N5x N    10.4500   -7.0777
            13  C1a C    14.5147   -9.2418
            14  N1y N    16.9587   -5.0304
            15  C1x C    18.1641   -5.7263
            16  C1x C    19.3766   -5.0260
            17  N1y N    19.3766   -3.6258
            18  C1x C    18.1712   -2.9300
            19  C1x C    16.9586   -3.6302
            20  C1b C    20.5947   -2.9223
            21  C1b C    21.8068   -3.6219
            22  O1a O    22.9858   -2.9409
            23  C5a C     7.4654   -4.9082
            24  N1b N     6.1887   -5.4834
            25  C8y C     5.0522   -4.6655
            26  O5a O     7.4740   -3.5160
            27  C8y C     5.0522   -3.2653
            28  C8x C     3.8396   -2.5652
            29  C8x C     2.6270   -3.2653
            30  C8x C     2.6270   -4.6655
            31  C8y C     3.8396   -5.3656
            32  X   Cl    6.2453   -2.5768
            33  C1a C     3.8394   -6.7900
            34  O0  O    20.3032   -8.7519
BOND        36
            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 2
            12   11  12 1
            13    8  12 2
            14    3  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   10  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   25  31 2
            35   27  32 1
            36   31  33 1

» Japanese version   » Back

KEGG   DRUG: Nilotinib hydrochloride hydrate
Entry
D06413                      Drug                                   
Name
Nilotinib hydrochloride hydrate (JAN);
Nilotinib monohydrochloride monohydrate;
Tasigna (TN)
Product
TASIGNA (Novartis Pharmaceuticals Corporation)
Formula
C28H22F3N7O. HCl. H2O
Exact mass
583.171
Mol weight
583.992
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03161  BCR-ABL inhibitor
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
Remark
Therapeutic category: 4291
ATC code: L01EA03
Chemical structure group: DG00716
Product (DG00716): D06413<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
Chronic myelogenous leukemia (Philadelphia chromosome positive) [DS:H00004]
Target
BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
PDGFR [HSA:5156 5159] [KO:K04363 K05089]
KIT (CD117) [HSA:3815] [KO:K05091]
  Network
N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2C8 [HSA:1558]
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07045  Antineoplastics - protein kinase inhibitors
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
     L01EA03 Nilotinib
      D06413  Nilotinib hydrochloride hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Nilotinib
    D06413  Nilotinib hydrochloride hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06413  Nilotinib hydrochloride hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00716  Nilotinib
     D06413  Nilotinib hydrochloride hydrate
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00716  Nilotinib
    D06413  Nilotinib hydrochloride hydrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00716  Nilotinib
     D06413  Nilotinib hydrochloride hydrate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00716  Nilotinib
    D06413  Nilotinib hydrochloride hydrate
Drug classes [BR:br08332]
 Antineoplastic
  DG03161  BCR-ABL inhibitor
   D06413  Nilotinib hydrochloride hydrate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   PDGFR family
    PDGFR
     D06413  Nilotinib hydrochloride hydrate (JAN) <JP/US>
    KIT (CD117)
     D06413  Nilotinib hydrochloride hydrate (JAN) <JP/US>
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL [HSA_VAR:25v2]
     D06413  Nilotinib hydrochloride hydrate (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06413
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06413
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06413
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06413
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06413
 Drug transporters
  D06413
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D06413
 Polymorphisms and mutations affecting drug response
  D06413
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00716  Nilotinib
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00716  Nilotinib
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00716  Nilotinib
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00716  Nilotinib
Other DBs
PubChem: 47208069
LigandBox: D06413
LinkDB
KCF data

ATOM        41
            1   C8y C    32.4721  -18.1486
            2   C8x C    32.4721  -16.7459
            3   C8y C    31.2798  -16.0446
            4   C8x C    30.0173  -16.7459
            5   C8y C    30.0173  -18.1486
            6   C8x C    31.2798  -18.8499
            7   N1b N    28.8250  -18.8499
            8   C5a C    27.6328  -18.1486
            9   C8y C    26.4405  -18.8499
            10  C8x C    25.1779  -18.1486
            11  C8y C    23.9857  -18.8499
            12  C8y C    23.9857  -20.2525
            13  C8x C    25.1779  -20.9539
            14  C8x C    26.4405  -20.2525
            15  N1b N    22.7934  -18.2187
            16  C8y C    21.5309  -18.9199
            17  N5x N    20.3387  -18.2187
            18  C8y C    19.1464  -18.9199
            19  C8x C    19.1464  -20.3227
            20  C8x C    20.3387  -21.0240
            21  N5x N    21.5309  -20.3227
            22  C8y C    17.8841  -18.2187
            23  C8x C    17.8841  -16.8161
            24  N5x N    16.6918  -16.1147
            25  C8x C    15.4995  -16.8161
            26  C8x C    15.4995  -18.2187
            27  C8x C    16.6918  -18.9199
            28  C1a C    22.7934  -20.9539
            29  O5a O    27.6326  -16.7207
            30  C8x C    33.7016  -20.2382
            31  N4y N    33.6900  -18.8385
            32  N5x N    35.0363  -20.6599
            33  C8y C    35.8498  -19.5208
            34  C8x C    35.0176  -18.3950
            35  C1d C    31.2973  -14.6211
            36  X   F    29.8274  -14.6211
            37  C1a C    37.2325  -19.5095
            38  X   F    32.6271  -14.6211
            39  X   F    31.2973  -13.2212
            40  X   Cl   31.1503  -21.2102
            41  O0  O    31.5001  -23.5201
BOND        43
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  16 1
            5     3   4 2
            6    18  22 1
            7     4   5 1
            8     5   6 2
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18   11  12 2
            19   12  13 1
            20   13  14 2
            21   14   9 1
            22   11  15 1
            23    5   7 1
            24   15  16 1
            25    7   8 1
            26   12  28 1
            27    1   2 2
            28    8   9 1
            29    2   3 1
            30   16  17 2
            31   17  18 1
            32    8  29 2
            33   30  31 1
            34    1  31 1
            35   30  32 2
            36   32  33 1
            37   33  34 2
            38   31  34 1
            39    3  35 1
            40   35  36 1
            41   33  37 1
            42   35  38 1
            43   35  39 1

» Japanese version   » Back

KEGG   DRUG: Bosutinib hydrate
Entry
D09728                      Drug                                   
Name
Bosutinib hydrate (JAN);
Bosutinib monohydrate;
Bosulif (TN)
Product
BOSULIF (Pfizer Laboratories Div Pfizer), BOSULIF (U.S. Pharmaceuticals)
Formula
C26H29Cl2N5O3. H2O
Exact mass
547.1753
Mol weight
548.4614
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03161  BCR-ABL inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01EA04
Chemical structure group: DG00718
Product (DG00718): D09728<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
Target
BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
SRC [HSA:6714] [KO:K05704]
  Network
N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
  Pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07045  Antineoplastics - protein kinase inhibitors
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
     L01EA04 Bosutinib
      D09728  Bosutinib hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Bosutinib
    D09728  Bosutinib hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09728  Bosutinib hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00718  Bosutinib
     D09728  Bosutinib hydrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00718  Bosutinib
     D09728  Bosutinib hydrate
Drug classes [BR:br08332]
 Antineoplastic
  DG03161  BCR-ABL inhibitor
   D09728  Bosutinib hydrate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   SRC family
    SRC
     D09728  Bosutinib hydrate (JAN) <JP/US>
   ABL family
    BCR-ABL [HSA_VAR:25v2]
     D09728  Bosutinib hydrate (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09728
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09728
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09728
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09728
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09728
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D09728
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00718  Bosutinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00718  Bosutinib
Other DBs
PubChem: 124490468
ChEBI: 68533
LigandBox: D09728
LinkDB
KCF data

ATOM        37
            1   C8x C    19.0400  -18.3400
            2   C8y C    19.0400  -19.7400
            3   C8y C    20.2300  -20.4400
            4   C8y C    21.4900  -19.7400
            5   C8y C    21.4900  -18.3400
            6   N5x N    20.2300  -17.6400
            7   C8x C    22.6800  -20.4400
            8   C8y C    23.8700  -19.7400
            9   C8y C    23.8700  -18.3400
            10  C8x C    22.6800  -17.6400
            11  N1b N    20.2300  -21.8400
            12  O2a O    25.1300  -17.6400
            13  C1b C    26.3200  -18.3400
            14  C8y C    21.4900  -22.5400
            15  C8y C    21.4900  -23.9400
            16  C8x C    22.6800  -24.6400
            17  C8y C    23.8700  -23.9400
            18  C8y C    23.8700  -22.5400
            19  C8x C    22.6800  -21.8400
            20  X   Cl   25.1300  -24.6400
            21  C1b C    27.5100  -17.7100
            22  C1b C    28.7000  -18.4100
            23  N1y N    29.8900  -17.7100
            24  C1x C    31.0800  -18.4100
            25  C1x C    32.3400  -17.7100
            26  N1y N    32.3400  -16.3100
            27  C1x C    31.1500  -15.6100
            28  C1x C    29.8900  -16.3100
            29  O2a O    25.1300  -20.5100
            30  C1a C    26.3200  -19.8100
            31  X   Cl   20.3000  -24.6400
            32  O2a O    25.1300  -21.8400
            33  C1a C    26.3200  -22.6100
            34  C3b C    17.7800  -20.5100
            35  N3a N    16.5900  -21.2100
            36  C1a C    33.5300  -15.6100
            37  O0  O    32.6200  -22.6100
BOND        39
            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     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32    8  29 1
            33   29  30 1
            34   15  31 1
            35   18  32 1
            36   32  33 1
            37    2  34 1
            38   34  35 3
            39   26  36 1

» Japanese version   » Back

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: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: 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:25v2]
     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
LinkDB
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

» Japanese version   » Back

KEGG   DRUG: Asciminib hydrochloride
Entry
D11404                      Drug                                   
Name
Asciminib hydrochloride (JAN/USAN);
Scemblix (TN)
Product
SCEMBLIX (Novartis Pharmaceuticals Corporation)
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>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Asciminib
    D11404  Asciminib hydrochloride (JAN/USAN)
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

» Japanese version   » Back

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