KEGG   DRUG: MubritinibHelp
Entry
D04025                      Drug                                   

Name
Mubritinib (USAN/INN)
Formula
C25H23F3N4O2
Exact mass
468.1773
Mol weight
468.4709
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Activity
Antineoplastic, Tyrosine kinase inhibitor
Target
ERBB2 (HER2) tyrosine kinase [HSA:2064] [KO:K05083]
  Pathway
ErbB signaling pathway
Calcium signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Receptor tyrosine kinase
   RTK class I (EGF receptor family)
    ERBB2 tyrosine kinase
     Mubritinib
      D04025  Mubritinib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
366017-09-6
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        34
            1   C8x C    23.1000  -24.4300
            2   O2x O    24.5000  -24.4300
            3   C8y C    24.9326  -23.0985
            4   N5x N    23.8000  -22.2756
            5   C8y C    22.6674  -23.0985
            6   C2b C    26.1324  -22.4000
            7   C2b C    27.3449  -23.1000
            8   C8y C    28.5573  -22.4000
            9   C8x C    29.7718  -23.1012
            10  C8x C    30.9842  -22.4012
            11  C8y C    30.9842  -21.0012
            12  C8x C    29.7697  -20.3000
            13  C8x C    28.5573  -21.0000
            14  C1d C    32.2163  -20.2896
            15  X   F    33.4288  -19.5896
            16  X   F    32.9163  -21.5020
            17  X   F    31.5163  -19.0771
            18  C1b C    21.4676  -22.4000
            19  O2a O    20.2551  -23.1000
            20  C8y C    19.0427  -22.4000
            21  C8x C    19.0427  -21.0000
            22  C8x C    17.8303  -20.3000
            23  C8y C    16.6178  -21.0000
            24  C8x C    16.6178  -22.4000
            25  C8x C    17.8303  -23.1000
            26  C1b C    15.3776  -20.3000
            27  C1b C    14.1651  -21.0000
            28  C1b C    12.9527  -20.3000
            29  C1b C    11.7403  -21.0000
            30  N4y N    10.5278  -20.3000
            31  N5x N    10.3813  -18.9050
            32  N5x N     9.0093  -18.6134
            33  C8x C     8.3079  -19.8281
            34  C8x C     9.2464  -20.8705
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 2
            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   11  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19    5  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   30  34 1

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