KEGG   DRUG: Entrectinib
Entry
D10926                      Drug                                   
Name
Entrectinib (JAN/USAN/INN);
Rozlytrek (TN)
Product
ROZLYTREK (Genentech)
Formula
C31H34F2N6O2
Exact mass
560.2711
Mol weight
560.64
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
Remark
Therapeutic category: 4291
ATC code: L01EX14
Product: D10926<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Non-small cell lung cancer (ROS1-positive) [DS:H00014]
Solid tumors (NTRK gene fusion-positive) [DS:H02421]
Comment
Treatment of cancer
Target
NTRK1* (TRKA) [HSA_VAR:4914v1] [HSA:4914] [KO:K03176]
ROS1* [HSA_VAR:6098v1] [HSA:6098] [KO:K05088]
NTRK2 (TRKB) [HSA:4915] [KO:K04360]
NTRK3 (TRKC) [HSA:4916] [KO:K05101]
ALK (CD246) [HSA:238] [KO:K05119]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa05200  Pathways in cancer
  Network
nt06210  ERK signaling (cancer)
nt06266  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EX Other protein kinase inhibitors
     L01EX14 Entrectinib
      D10926  Entrectinib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Tropomyocin Receptor Kinase Inhibitors
    Entrectinib
     D10926  Entrectinib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D10926  Entrectinib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   D10926  Entrectinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D10926  Entrectinib
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   D10926  Entrectinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   INSR family
    ROS1* [HSA_VAR:6098v1]
     D10926  Entrectinib (JAN/USAN/INN) <JP/US>
   TRK family
    NTRK1* (TRKA) [HSA_VAR:4914v1]
     D10926  Entrectinib (JAN/USAN/INN) <JP/US>
    NTRK2 (TRKB)
     D10926  Entrectinib (JAN/USAN/INN) <JP/US>
    NTRK3 (TRKC)
     D10926  Entrectinib (JAN/USAN/INN) <JP/US>
   ALK family
    ALK (CD246)
     D10926  Entrectinib (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10926
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10926
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10926
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10926
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10926
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10926
Other DBs
CAS: 1108743-60-7
PubChem: 342581783
ChEBI: 195558
PDB-CCD: YMX[PDBj]
LinkDB
KCF data

ATOM        41
            1   C8x C    10.5000  -14.9800
            2   C8y C    10.5000  -16.3800
            3   C8x C    11.7124  -17.0800
            4   C8y C    12.9249  -16.3800
            5   C8y C    12.9249  -14.9800
            6   C8x C    11.7124  -14.2800
            7   C8y C    14.2564  -16.8126
            8   N5x N    15.0793  -15.6800
            9   N4x N    14.2564  -14.5474
            10  C1b C     9.2876  -17.0800
            11  C8y C     8.0921  -16.3896
            12  C8x C     8.0920  -14.9803
            13  C8y C     6.8796  -14.2803
            14  C8x C     5.6672  -14.9803
            15  C8y C     5.6672  -16.3897
            16  C8x C     6.8796  -17.0896
            17  X   F     6.8796  -12.8801
            18  X   F     4.4611  -17.0860
            19  N1b N    14.6875  -18.1394
            20  C5a C    16.0669  -18.4326
            21  C8y C    17.0295  -17.3631
            22  O5a O    16.4963  -19.7527
            23  C8y C    18.3797  -17.6498
            24  C8x C    19.3163  -16.6092
            25  C8y C    18.8834  -15.2778
            26  C8x C    17.5332  -14.9911
            27  C8x C    16.5966  -16.0317
            28  N1y N    19.8363  -14.2192
            29  C1x C    21.1787  -14.5042
            30  C1x C    22.1153  -13.4635
            31  N1y N    21.6823  -12.1322
            32  C1x C    20.3399  -11.8472
            33  C1x C    19.4033  -12.8878
            34  C1a C    22.6378  -11.0705
            35  N1b N    18.8124  -18.9809
            36  C1y C    20.1964  -19.2750
            37  C1x C    20.6252  -20.5931
            38  C1x C    21.9947  -20.8836
            39  O2x O    22.9311  -19.8429
            40  C1x C    22.5023  -18.5248
            41  C1x C    21.1328  -18.2342
BOND        46
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   13  17 1
            20   15  18 1
            21    7  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   21  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   31  34 1
            39   23  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   36  41 1

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