Alectinib hydrochloride


Entry
D10450                      Drug                                   
Name
Alectinib hydrochloride (JAN);
Alecensa (TN)
Product
ALECENSA (Genentech)
Formula
C30H34N4O2. HCl
Exact mass
518.2449
Mol weight
519.0775
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: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
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
   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:238v2]
     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
ChEBI: 62268
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