KEGG   DRUG: Alectinib hydrochlorideHelp
Entry
D10450                      Drug                                   

Name
Alectinib hydrochloride (JAN);
Alecensa (TN)
Product
Formula
C30H34N4O2. HCl
Exact mass
518.2449
Mol weight
519.0775
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01XE36
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:238v2] [HSA:238] [KO:K05119]
  Network
N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
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
     L01XE36 Alectinib
      D10450  Alectinib hydrochloride (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   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)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    EML4-ALK [HSA_VAR:238v2]
     D10450  Alectinib hydrochloride (JAN) <JP/US>
Antineoplastics [br08340.html]
 D10450
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
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10450
BRITE hierarchy
Other DBs
PubChem: 172232543
ChEBI: 62268
ChEMBL: CHEMBL3707320
LinkDB All DBs
KCF data Show

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: CeritinibHelp
Entry
D10551                      Drug                                   

Name
Ceritinib (JAN/USAN/INN);
Zykadia (TN)
Product
Formula
C28H36ClN5O3S
Exact mass
557.2227
Mol weight
558.1351
Structure
Mol fileKCF fileDB search
Class
Metabolizing enzyme substrate
 DG01633  CYP3A substrate
Remark
Therapeutic category: 4291
ATC code: L01XE28
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:238v2] [HSA:238] [KO:K05119]
  Network
N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
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
     L01XE28 Ceritinib
      D10551  Ceritinib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   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)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    EML4-ALK [HSA_VAR:238v2]
     D10551  Ceritinib (JAN/USAN/INN) <JP/US>
Antineoplastics [br08340.html]
 D10551
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
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10551
BRITE hierarchy
Other DBs
CAS: 1032900-25-6
PubChem: 254741513
ChEMBL: CHEMBL2403108
PDB-CCD: 4MK[PDBj]
LinkDB All DBs
KCF data Show

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: BrigatinibHelp
Entry
D10866                      Drug                                   

Name
Brigatinib (JAN/USAN);
Alunbrig (TN)
Product
Formula
C29H39ClN7O2P
Exact mass
583.2591
Mol weight
584.0924
Structure
Mol fileKCF fileDB search
Remark
ATC code: L01XE43
Product: D10866<US>
Efficacy
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
  Disease
Non-small cell lung cancer (ALK positive) [DS:H00014]
Target
EML4-ALK [HSA_VAR:238v2] [HSA:238] [KO:K05119]
  Network
N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE43 Brigatinib
      D10866  Brigatinib (JAN/USAN) <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Brigatinib
    D10866  Brigatinib (JAN/USAN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    EML4-ALK [HSA_VAR:238v2]
     D10866  Brigatinib (JAN/USAN) <US>
Antineoplastics [br08340.html]
 D10866
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10866
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10866
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10866
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10866
BRITE hierarchy
Other DBs
CAS: 1197953-54-0
PubChem: 319902666
ChEMBL: CHEMBL3545311
PDB-CCD: 6GY[PDBj]
LinkDB All DBs
KCF data Show

ATOM        40
            1   C8y C    22.4000  -17.0100
            2   C8x C    22.4000  -18.4100
            3   C8x C    23.6124  -19.1100
            4   C8x C    24.8249  -18.4100
            5   C8x C    24.8249  -17.0100
            6   C8y C    23.6124  -16.3100
            7   N1b N    21.1876  -16.3100
            8   C8y C    19.9921  -17.0004
            9   N5x N    18.8047  -16.3149
            10  C8y C    17.5923  -17.0150
            11  N5x N    17.5924  -18.4150
            12  C8x C    18.7797  -19.1004
            13  C8y C    19.9921  -18.4004
            14  N1b N    16.3610  -16.3040
            15  C8y C    15.1603  -16.9973
            16  C8x C    13.9756  -16.3133
            17  C8x C    12.7632  -17.0133
            18  C8y C    12.7632  -18.4133
            19  C8x C    13.9479  -19.0973
            20  C8y C    15.1603  -18.3973
            21  N1y N    11.5350  -19.1226
            22  C1x C    10.3284  -18.4261
            23  C1x C     9.1160  -19.1262
            24  C1y C     9.1161  -20.5262
            25  C1x C    10.3226  -21.2227
            26  C1x C    11.5350  -20.5226
            27  N1y N     7.8988  -21.2292
            28  C1x C     6.6865  -20.5295
            29  C1x C     5.4742  -21.2296
            30  N1y N     5.4744  -22.6296
            31  C1x C     6.6867  -23.3293
            32  C1x C     7.8990  -22.6292
            33  C1a C     4.2599  -23.3310
            34  X   Cl   21.2296  -19.1149
            35  P1a P    23.6124  -14.9102
            36  O3b O    23.6124  -13.5102
            37  C1a C    25.0124  -14.9102
            38  C1a C    22.2124  -14.9102
            39  O2a O    16.4004  -19.1134
            40  C1a C    16.4004  -20.5134
BOND        44
            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 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1
            38   13  34 1
            39    6  35 1
            40   35  36 2
            41   35  37 1
            42   35  38 1
            43   20  39 1
            44   39  40 1

» Japanese version   » Back

KEGG   DRUG: LorlatinibHelp
Entry
D11012                      Drug                                   

Name
Lorlatinib (JAN/USAN/INN);
Lorbrena (TN)
Product
Formula
C21H19FN6O2
Exact mass
406.1554
Mol weight
406.413
Structure
Mol fileKCF fileDB search
Remark
Therapeutic category: 4291
ATC code: L01XE44
Product: D11012<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Non-small cell lung cancer (ALK positive) [DS:H00014]
Target
EML4-ALK [HSA_VAR:238v2] [HSA:238] [KO:K05119]
ALK (CD246) [HSA:238] [KO:K05119]
ROS1 [HSA:6098] [KO:K05088]
  Network
N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
CYP induction: CYP3A [HSA:1576 1577 1551]
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
     L01XE44 Lorlatinib
      D11012  Lorlatinib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   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)
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:238v2]
     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
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D11012
BRITE hierarchy
Other DBs
CAS: 1454846-35-5
PubChem: 346930790
ChEBI: 143117
ChEMBL: CHEMBL3286830
PDB-CCD: 5P8[PDBj]
LinkDB All DBs
KCF data Show

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

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