KEGG   DRUG: AlectinibHelp
Entry
D10542                      Drug                                   

Name
Alectinib (USAN/INN)
Formula
C30H34N4O2
Exact mass
482.2682
Mol weight
482.6166
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: L01XE36
Chemical structure group: DG01625
Product (DG01625): D10450<JP/US>
Efficacy
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
Target
ALK (CD246) [HSA:238] [KO:K05119]
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
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
      D10542  Alectinib (USAN/INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Alectinib
    D10542  Alectinib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    ALK (CD246)
     D10542  Alectinib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1256580-46-7
PubChem: 254741504
ChEBI: 90936
ChEMBL: CHEMBL1738797
PDB-CCD: EMH[PDBj]
LinkDB All DBs
KCF data Show

ATOM        36
            1   C1x C    11.5500  -18.8300
            2   O2x O    11.5500  -20.2300
            3   C1x C    12.7400  -20.9300
            4   C1x C    14.0000  -20.2300
            5   N1y N    14.0000  -18.8300
            6   C1x C    12.7400  -18.1300
            7   C1y C    15.1900  -18.1300
            8   C1x C    16.4500  -18.8300
            9   C1x C    17.6400  -18.1300
            10  N1y N    17.6400  -16.7300
            11  C1x C    16.4500  -16.0300
            12  C1x C    15.1900  -16.7300
            13  C8y C    18.8300  -16.0300
            14  C8x C    20.0900  -16.7300
            15  C8y C    21.2800  -16.0300
            16  C8y C    21.2800  -14.6300
            17  C8x C    20.0900  -13.9300
            18  C8y C    18.8300  -14.6300
            19  C1b C    17.6400  -13.9300
            20  C1a C    16.4500  -14.6300
            21  C1z C    22.4700  -16.7300
            22  C8y C    23.7300  -16.0300
            23  C8y C    23.7300  -14.6300
            24  C5x C    22.4700  -13.9300
            25  N4x N    25.0600  -16.4500
            26  C8y C    25.8300  -15.3300
            27  C8y C    25.0600  -14.2100
            28  C8x C    27.2300  -15.1900
            29  C8y C    27.7900  -13.8600
            30  C8x C    27.0200  -12.7400
            31  C8x C    25.6200  -12.8800
            32  C3b C    29.1900  -13.7200
            33  N3a N    30.5200  -13.5800
            34  O5x O    22.4700  -12.5300
            35  C1a C    23.1700  -17.9900
            36  C1a C    21.7700  -17.9200
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

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