KEGG   DRUG: Mubritinib
Entry
D04025                      Drug                                   
Name
Mubritinib (USAN/INN)
Formula
C25H23F3N4O2
Exact mass
468.1773
Mol weight
468.47
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
Target
ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
  Pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    D04025  Mubritinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    ERBB2 (HER2, CD340)
     D04025  Mubritinib (USAN/INN)
Other DBs
CAS: 366017-09-6
PubChem: 17398009
LigandBox: D04025
NIKKAJI: J2.023.279J
LinkDB
KCF data

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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