KEGG   DRUG: Ensartinib hydrochlorideHelp
Entry
D11356                      Drug                                   

Name
Ensartinib hydrochloride (USAN)
Formula
C26H27Cl2FN6O3. 2HCl
Exact mass
632.1039
Mol weight
634.3573
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02996
Efficacy
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
Target
ALK (CD246) [HSA:238] [KO:K05119]
  Pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    ALK (CD246)
     D11356  Ensartinib hydrochloride (USAN)
BRITE hierarchy
Other DBs
PubChem: 384585334
KCF data Show

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

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