KEGG   DRUG: Crizotinib
Entry
D09731                      Drug                                   
Name
Crizotinib (JAN/USAN/INN);
Xalkori (TN)
Product
XALKORI (Pfizer Laboratories Div Pfizer)
Formula
C21H22Cl2FN5O
Exact mass
449.1185
Mol weight
450.33
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03136  ALK inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02925  CYP3A5 substrate
Metabolizing enzyme inhibitor
 DG02892  CYP2B6 inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
Transporter inhibitor
 DG01622  ABCB1 inhibitor
 DG02908  SLC22A1 inhibitor
 DG02863  SLC22A2 inhibitor
Remark
Therapeutic category: 4291
ATC code: L01ED01
Product: D09731<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Non-small cell lung cancer (ALK or ROS1 positive) [DS:H00014]
Anaplastic large cell lymphoma (ALK positive) [DS:H01601]
Inflammatory myofibroblastic tumor (ALK positive)
Target
EML4-ALK [HSA_VAR:238v1] [HSA:238] [KO:K05119]
ROS1* [HSA_VAR:6098v1] [HSA:6098] [KO:K05088]
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
  Network
nt06266  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
Interaction
CYP inhibition: CYP2B6 [HSA:1555], CYP3A [HSA:1576 1577 1551]
Transporter inhibition: ABCB1 [HSA:5243], SLC22A1 [HSA:6580], SLC22A2 [HSA:6582]
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
    L01ED Anaplastic lymphoma kinase (ALK) inhibitors
     L01ED01 Crizotinib
      D09731  Crizotinib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Multitargeted Kinase Inhibitors, ALK
    Crizotinib
     D09731  Crizotinib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09731  Crizotinib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    D09731  Crizotinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D09731  Crizotinib
  DG02925  CYP3A5 substrate
   D09731  Crizotinib
 Metabolizing enzyme inhibitor
  DG02892  CYP2B6 inhibitor
   D09731  Crizotinib
  DG02852  CYP3A/CYP3A4 inhibitor
   D09731  Crizotinib
 Transporter inhibitor
  DG01622  ABCB1 inhibitor
   D09731  Crizotinib
  DG02908  SLC22A1 inhibitor
   D09731  Crizotinib
  DG02863  SLC22A2 inhibitor
   D09731  Crizotinib
Drug classes [BR:br08332]
 Antineoplastic
  DG03136  ALK inhibitor
   D09731  Crizotinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   INSR family
    ROS1* [HSA_VAR:6098v1]
     D09731  Crizotinib (JAN/USAN/INN) <JP/US>
   ALK family
    EML4-ALK [HSA_VAR:238v1]
     D09731  Crizotinib (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09731
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09731
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09731
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09731
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09731
 Drug transporters
  D09731
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D09731
Other DBs
CAS: 877399-52-5
PubChem: 124490471
PDB-CCD: VGH[PDBj]
LigandBox: D09731
LinkDB
KCF data

ATOM        30
            1   C8x C    15.1200  -18.3400
            2   C8y C    15.1200  -19.7400
            3   C8x C    16.3100  -20.4400
            4   C8y C    17.5700  -19.7400
            5   C8y C    17.5700  -18.3400
            6   N5x N    16.3100  -17.6400
            7   N1a N    18.7600  -17.6400
            8   O2a O    18.7600  -20.4400
            9   C1c C    19.9500  -19.7400
            10  C8y C    21.1400  -20.4400
            11  C8y C    21.1400  -21.8400
            12  C8x C    22.4000  -22.5400
            13  C8x C    23.5900  -21.8400
            14  C8y C    23.5900  -20.4400
            15  C8y C    22.4000  -19.7400
            16  X   Cl   22.4000  -18.3400
            17  X   F    24.7800  -19.7400
            18  X   Cl   19.9500  -22.5400
            19  C1a C    19.9500  -18.3400
            20  C8y C    13.9300  -20.4400
            21  C8x C    12.8100  -19.6700
            22  N5x N    11.6900  -20.4400
            23  N4y N    12.1100  -21.7700
            24  C8x C    13.5100  -21.7700
            25  C1y C    10.9200  -22.4700
            26  C1x C     9.7300  -21.7700
            27  C1x C     8.4700  -22.4700
            28  N1x N     8.4700  -23.8700
            29  C1x C     9.6600  -24.5700
            30  C1x C    10.9200  -23.8700
BOND        33
            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     5   7 1
            8     4   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   14  15 2
            16   10  15 1
            17   15  16 1
            18   14  17 1
            19   11  18 1
            20    9  19 1 #Down
            21    2  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   20  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1

» Japanese version   » Back

KEGG   DRUG: Alectinib hydrochloride
Entry
D10450                      Drug                                   
Name
Alectinib hydrochloride (JAN);
Alecensa (TN)
Product
ALECENSA (Genentech)
Formula
C30H34N4O2. HCl
Exact mass
518.2449
Mol weight
519.07
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03136  ALK inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01ED03
Chemical structure group: DG01625
Product (DG01625): D10450<JP/US>
Efficacy
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
  Disease
Non-small cell lung cancer (ALK positive) [DS:H00014]
Target
EML4-ALK [HSA_VAR:238v1] [HSA:238] [KO:K05119]
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
  Network
nt06266  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01ED Anaplastic lymphoma kinase (ALK) inhibitors
     L01ED03 Alectinib
      D10450  Alectinib hydrochloride (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Multitargeted Kinase Inhibitors, ALK
    Alectinib
     D10450  Alectinib hydrochloride (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D10450  Alectinib hydrochloride (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    DG01625  Alectinib
     D10450  Alectinib hydrochloride
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01625  Alectinib
     D10450  Alectinib hydrochloride
Drug classes [BR:br08332]
 Antineoplastic
  DG03136  ALK inhibitor
   D10450  Alectinib hydrochloride
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    EML4-ALK [HSA_VAR:238v1]
     D10450  Alectinib hydrochloride (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10450
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10450
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10450
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10450
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10450
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10450
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    DG01625  Alectinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01625  Alectinib
Other DBs
PubChem: 172232543
LinkDB
KCF data

ATOM        37
            1   C1x C     6.8600  -19.0400
            2   O2x O     6.8600  -20.4400
            3   C1x C     8.0724  -21.1400
            4   C1x C     9.2849  -20.4400
            5   N1y N     9.2849  -19.0400
            6   C1x C     8.0724  -18.3400
            7   C1y C    10.5160  -18.3290
            8   C1x C    11.7212  -19.0247
            9   C1x C    12.9335  -18.3246
            10  N1y N    12.9335  -16.9246
            11  C1x C    11.7283  -16.2289
            12  C1x C    10.5159  -16.9290
            13  C8y C    14.1514  -16.2212
            14  C8x C    15.3634  -16.9207
            15  C8y C    16.5757  -16.2206
            16  C8y C    16.5755  -14.8206
            17  C8x C    15.3636  -14.1210
            18  C8y C    14.1512  -14.8212
            19  C1b C    12.9386  -14.1213
            20  C1a C    11.7268  -14.8211
            21  C1z C    17.7882  -16.9204
            22  C8y C    19.0006  -16.2203
            23  C8y C    19.0004  -14.8203
            24  C5x C    17.7879  -14.1204
            25  N4x N    20.3321  -16.6527
            26  C8y C    21.1549  -15.5200
            27  C8y C    20.3318  -14.3875
            28  C8x C    22.5472  -15.3735
            29  C8y C    23.1165  -14.0944
            30  C8x C    22.2934  -12.9619
            31  C8x C    20.9011  -13.1084
            32  C3b C    24.4948  -13.9491
            33  N3a N    25.8471  -13.7968
            34  O5x O    17.7876  -12.7400
            35  C1a C    18.4662  -18.1603
            36  C1a C    17.0480  -18.1334
            37  X   Cl   24.6400  -19.6700
BOND        41
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   15  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   16  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   23  27 1
            32   26  28 2
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   27  31 2
            37   29  32 1
            38   32  33 3
            39   24  34 2
            40   21  35 1
            41   21  36 1

» Japanese version   » Back

KEGG   DRUG: Ceritinib
Entry
D10551                      Drug                                   
Name
Ceritinib (JAN/USAN/INN);
Zykadia (TN)
Product
ZYKADIA (Novartis Pharmaceuticals Corporation)
Formula
C28H36ClN5O3S
Exact mass
557.2227
Mol weight
558.14
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03136  ALK inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01643  CYP2C9 inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
Remark
Therapeutic category: 4291
ATC code: L01ED02
Product: D10551<JP/US>
Efficacy
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
  Disease
Non-small cell lung cancer (ALK positive) [DS:H00014]
Target
EML4-ALK [HSA_VAR:238v1] [HSA:238] [KO:K05119]
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
  Network
nt06266  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2C9 [HSA:1559]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01ED Anaplastic lymphoma kinase (ALK) inhibitors
     L01ED02 Ceritinib
      D10551  Ceritinib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Multitargeted Kinase Inhibitors, ALK
    Ceritinib
     D10551  Ceritinib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D10551  Ceritinib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    D10551  Ceritinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   D10551  Ceritinib
 Metabolizing enzyme inhibitor
  DG01643  CYP2C9 inhibitor
   D10551  Ceritinib
  DG02852  CYP3A/CYP3A4 inhibitor
   D10551  Ceritinib
Drug classes [BR:br08332]
 Antineoplastic
  DG03136  ALK inhibitor
   D10551  Ceritinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    EML4-ALK [HSA_VAR:238v1]
     D10551  Ceritinib (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10551
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10551
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10551
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10551
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10551
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10551
Other DBs
CAS: 1032900-25-6
PubChem: 254741513
PDB-CCD: 4MK[PDBj]
LinkDB
KCF data

ATOM        38
            1   C1x C     5.6700  -17.9200
            2   N1x N     5.6700  -19.3200
            3   C1x C     6.8824  -20.0200
            4   C1x C     8.0949  -19.3200
            5   C1y C     8.0949  -17.9200
            6   C1x C     6.8824  -17.2200
            7   C8y C     9.3260  -17.2090
            8   C8y C    10.5312  -17.9047
            9   C8x C    11.7435  -17.2046
            10  C8y C    11.7435  -15.8046
            11  C8y C    10.5383  -15.1089
            12  C8x C     9.3259  -15.8090
            13  O2a O    10.5385  -13.7204
            14  C1a C    10.5316  -19.3196
            15  N1b N    12.9614  -15.1012
            16  C8y C    14.1734  -15.8007
            17  N5x N    14.1740  -17.2196
            18  C8x C    15.3867  -17.9190
            19  C8y C    16.5989  -17.2185
            20  C8y C    16.5982  -15.7996
            21  N5x N    15.3855  -15.1002
            22  X   Cl   17.8056  -17.9145
            23  N1b N    17.7954  -15.1079
            24  C8y C    19.0016  -15.8039
            25  C8x C    19.0023  -17.2196
            26  C8x C    20.2151  -17.9190
            27  C8x C    21.4272  -17.2184
            28  C8x C    21.4265  -15.8027
            29  C8y C    20.2137  -15.1033
            30  S4a S    20.2131  -13.7201
            31  O3c O    21.6131  -13.7201
            32  O3c O    18.8131  -13.7201
            33  C1c C    20.2131  -12.3201
            34  C1a C    21.4382  -11.6127
            35  C1a C    19.0134  -11.6274
            36  C1c C     9.3498  -13.0337
            37  C1a C     8.1658  -13.7170
            38  C1a C     9.3498  -11.6203
BOND        41
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15    8  14 1
            16   10  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 2
            36   30  33 1
            37   33  34 1
            38   33  35 1
            39   13  36 1
            40   36  37 1
            41   36  38 1

» Japanese version   » Back

KEGG   DRUG: Lorlatinib
Entry
D11012                      Drug                                   
Name
Lorlatinib (JAN/USAN/INN);
Lorbrena (TN)
Product
LORBRENA (Pfizer Laboratories Div Pfizer), LORBRENA (U.S. Pharmaceuticals)
Formula
C21H19FN6O2
Exact mass
406.1554
Mol weight
406.41
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03136  ALK inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Metabolizing enzyme inducer
 DG02853  CYP3A/CYP3A4 inducer
Transporter inducer
 DG01893  ABCB1 inducer
Remark
Therapeutic category: 4291
ATC code: L01ED05
Product: D11012<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Non-small cell lung cancer (ALK positive) [DS:H00014]
Target
EML4-ALK [HSA_VAR:238v1] [HSA:238] [KO:K05119]
ALK (CD246) [HSA:238] [KO:K05119]
ROS1 [HSA:6098] [KO:K05088]
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
  Network
nt06266  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
CYP induction: CYP3A [HSA:1576 1577 1551]
Transporter induction: ABCB1 [HSA:5243]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01ED Anaplastic lymphoma kinase (ALK) inhibitors
     L01ED05 Lorlatinib
      D11012  Lorlatinib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Multitargeted Kinase Inhibitors, ALK
    Lorlatinib
     D11012  Lorlatinib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D11012  Lorlatinib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    D11012  Lorlatinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   D11012  Lorlatinib
 Metabolizing enzyme inducer
  DG02853  CYP3A/CYP3A4 inducer
   D11012  Lorlatinib
 Transporter inducer
  DG01893  ABCB1 inducer
   D11012  Lorlatinib
Drug classes [BR:br08332]
 Antineoplastic
  DG03136  ALK inhibitor
   D11012  Lorlatinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   INSR family
    ROS1
     D11012  Lorlatinib (JAN/USAN/INN) <JP/US>
   ALK family
    ALK (CD246)
     D11012  Lorlatinib (JAN/USAN/INN) <JP/US>
    EML4-ALK [HSA_VAR:238v1]
     D11012  Lorlatinib (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11012
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D11012
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D11012
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11012
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11012
 Drug transporters
  D11012
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D11012
Other DBs
CAS: 1454846-35-5
PubChem: 346930790
PDB-CCD: 5P8[PDBj]
LinkDB
KCF data

ATOM        30
            1   C8y C    18.0153  -18.0595
            2   C8y C    18.0153  -19.3981
            3   N5x N    19.1531  -20.0674
            4   C8x C    20.3579  -19.3981
            5   C8y C    20.3579  -18.0595
            6   C8x C    19.1531  -17.3902
            7   C8y C    21.4957  -17.3902
            8   O2x O    16.8775  -17.3902
            9   C1y C    16.8775  -16.0516
            10  C8y C    15.7397  -15.3823
            11  C8y C    22.7673  -17.7918
            12  N4y N    23.7105  -16.7209
            13  N5x N    22.7673  -15.5100
            14  C8y C    21.4957  -16.0516
            15  C1x C    19.6216  -15.3823
            16  C8y C    15.7397  -14.0437
            17  C8x C    14.6018  -13.3744
            18  C8x C    13.4640  -14.0437
            19  C8y C    13.4640  -15.3823
            20  C8x C    14.6018  -16.0516
            21  X   F    12.3262  -16.0516
            22  C5x C    17.7476  -13.3744
            23  N1y N    19.6216  -14.0437
            24  O5x O    17.7476  -12.0358
            25  C1a C    18.0395  -15.3870
            26  N1a N    16.8533  -20.0628
            27  C1a C    25.0491  -16.7209
            28  C3b C    23.1766  -19.0664
            29  N3a N    23.5231  -20.3594
            30  C1a C    20.7393  -13.2563
BOND        33
            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     5   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16   15  14 1
            17   10  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   10  20 1
            23   19  21 1
            24   22  23 1
            25   22  16 1
            26   22  24 2
            27   23  15 1
            28    9  25 1 #Up
            29    2  26 1
            30   12  27 1
            31   11  28 1
            32   28  29 3
            33   23  30 1

» Japanese version   » Back

KEGG   DRUG: Ensartinib hydrochloride
Entry
D11356                      Drug                                   
Name
Ensartinib hydrochloride (USAN);
Ensacove (TN)
Product
ENSACOVE (Xcovery Holdings)
Formula
C26H27Cl2FN6O3. 2HCl
Exact mass
632.1039
Mol weight
634.35
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03136  ALK inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Remark
Chemical structure group: DG02996
Product (DG02996): D11356<US>
Efficacy
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
  Disease
Non-small cell lung cancer (ALK positive) [DS:H00014]
Target
EML4-ALK [HSA_VAR:238v1] [HSA:238] [KO:K05119]
ALK* (CD246) [HSA_VAR:238v2] [HSA:238] [KO:K05119]
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
hsa05235  PD-L1 expression and PD-1 checkpoint pathway in cancer
  Network
nt06266  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    DG02996  Ensartinib
     D11356  Ensartinib hydrochloride
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02996  Ensartinib
    D11356  Ensartinib hydrochloride
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    EML4-ALK [HSA_VAR:238v1]
     D11356  Ensartinib hydrochloride (USAN) <US>
    ALK* (CD246) [HSA_VAR:238v2]
     D11356  Ensartinib hydrochloride (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11356
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11356
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11356
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D11356
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    DG02996  Ensartinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02996  Ensartinib
Other DBs
PubChem: 384585334
LinkDB
KCF data

ATOM        40
            1   C8x C    28.2983  -16.8809
            2   C8x C    28.2983  -18.2818
            3   C8y C    27.1076  -18.9823
            4   C8y C    25.8467  -18.2818
            5   C8y C    25.8467  -16.8809
            6   C8y C    27.1076  -16.1805
            7   X   Cl   27.1076  -14.7796
            8   X   F    27.1076  -20.3832
            9   X   Cl   24.6560  -18.9823
            10  C1c C    24.6560  -16.1805
            11  C1a C    23.4652  -16.8809
            12  O2a O    24.6560  -14.7796
            13  C8y C    23.4652  -14.0791
            14  C8x C    22.2744  -14.7796
            15  C8y C    21.0136  -14.0791
            16  N5x N    21.0136  -12.6782
            17  N5x N    22.2044  -11.9778
            18  C8y C    23.4652  -12.6782
            19  C5a C    19.8228  -14.7796
            20  O5a O    19.8228  -16.1805
            21  N1b N    18.6321  -14.0791
            22  C8y C    17.4413  -14.7796
            23  C8x C    17.4413  -16.1805
            24  C8x C    16.1805  -16.8809
            25  C8y C    14.9897  -16.1805
            26  C8x C    14.9897  -14.7796
            27  C8x C    16.1805  -14.0791
            28  C5a C    13.7989  -16.8809
            29  N1y N    12.6082  -16.1805
            30  O5a O    13.7989  -18.2818
            31  C1x C    11.4174  -16.8809
            32  C1y C    10.1566  -16.1805
            33  N1x N    10.1566  -14.7796
            34  C1y C    11.3474  -14.0791
            35  C1x C    12.6082  -14.7796
            36  C1a C    11.3474  -12.6782
            37  C1a C     8.9658  -16.8809
            38  N1a N    24.6560  -11.9778
            39  X   Cl   30.3800  -15.4000
            40  X   Cl   30.3800  -17.0100
BOND        41
            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     6   7 1
            8     3   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   29  35 1
            39   34  36 1 #Down
            40   32  37 1 #Down
            41   18  38 1

» Japanese version   » Back

DBGET integrated database retrieval system